1-Methylnaphthalene

  • GreenMolBD CID : 69
  • Molecular Formula : C11H10
  • Molecular Weight : 142.201
  • Exact Molecular Mass : 142.078
  • IUPAC Name : 1-methylnaphthalene
  • InChI : InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
  • InChI Key : QPUYECUOLPXSFR-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=CC2=CC=CC=C12
  • Isomeric SMILES : Cc1cccc2c1cccc2
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

1.2. Taxonomy Tree

1.3. Alternative Parent

Aromatic hydrocarbons; Polycyclic hydrocarbons; Unsaturated hydrocarbons;

1.4. Molecular Framework

Aromatic homopolycyclic compounds

1.5. Substituents

Naphthalene; Aromatic hydrocarbon; Polycyclic hydrocarbon; Unsaturated hydrocarbon; Hydrocarbon; Aromatic homopolycyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
3.14822 0 0 0 11 0 10 11 4.8685 225.316 153.811 0.631117

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
30.799824 0.27 -4.548 -8.70195 -0.39451 4.154

4. Compound Reactivity

DLP nRFG nLMR
6 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Mutagen Non-Toxic 1.07579 17324.6 0.0663304 None None Mild Non-Degradable 0.00996703 1.24358

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
1-METHYLNAPHTHALENE
90-12-0
alpha-Methylnaphthalene
Naphthalene, 1-methyl-
METHYLNAPHTHALENE
Naphthalene, methyl-
Polymethylnaphthalene
1321-94-4
1-methyl-naphthalene
alpha-methyl naphthalenes
Methyl naphthalene
1-Methyl naphthalene
FEMA Number 3193
.alpha.-Methylnaphthalene
Naphthalene, alpha-methyl-
UNII-E7SK1Y1311
FEMA No. 3193
CCRIS 6151
Methyl-1-naphthalene
HSDB 5268
Naphthalene, methyl-, homopolymer
NSC 3574
EINECS 201-966-8
AI3-15378
CHEMBL383808
CHEBI:50717
QPUYECUOLPXSFR-UHFFFAOYSA-N
MFCD00004034
SBB060401
DSSTox_CID_877
1(or2)-Methylnaphthalene
1-methylnaphthalen
DSSTox_RID_75841
DSSTox_GSID_20877
1-Methylnaphthalene, analytical standard
CAS-90-12-0
methyl-naphthalene
1-methylnaphtalene
1-Methyl Naphtalene
naphthalene, 1-methyl
alpha-methyl-naphthalene
AC1Q1HTF
AC1Q2NWB
ACMC-209r4x
bmse000531
1-Methylnaphthalene, 95%
AC1L1NS7
KSC177K9L
MLS001050152
BIDD:ER0662
1-Methylnaphthalene, >=95%
WLN: L66J B1
DTXSID9020877
CTK0H7595
FEMA 3193
NSC3574
MolPort-003-932-994
1-Methylnaphthalene, 96% 25g
E7SK1Y1311
KS-00000Z4I
NSC-3574
ZINC1666852
Tox21_201768
Tox21_300339
ANW-39439
BDBM50159279
STL283953
AKOS000120012
ZINC111457659
LS-1907
MCULE-4027275839
RP18146
RTR-038311
TRA0054431
KS-00000V20
NCGC00091700-01
NCGC00091700-02
NCGC00091700-03
NCGC00254488-01
NCGC00259317-01
AJ-29050
AK161863
AN-19602
AN-24186
CJ-06067
CJ-27000
KB-12731
OR000949
OR126161
OR126162
OR341646
SC-18103
SMR001216533
DB-078596
TR-038311
FT-0608090
FT-0658103
M0371
ST24038134
ST51046588
C14082
S-7900
1-Methylnaphthalene 10 microg/mL in Cyclohexane
1-Methylnaphthalene 10 microg/mL in Acetonitrile
A806392
A843450
I14-6941
I14-6943
J-505002
UNII-E987XQ801Y component QPUYECUOLPXSFR-UHFFFAOYSA-N
1-Methylnaphthalene, TraceCERT(R), certified reference material
1-Methylnaphthalene (RM, ISO Guide 34) 1000 mg/L in Methanol
InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H
4399-95-5
78900-94-4

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
1-Methylnaphthalene
Abelmoschus esculentus (L.) Moench Pod 3
Rumex vesicarius Aerial 3
Tamarindus indica Pulp 10

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
69 aldehyde dehydrogenase 1 family member A1 ALDH1A1 Homo sapiens 39.8107 1030
56 androgen receptor AR Homo sapiens 22.1966 743035
24 aryl hydrocarbon receptor AHR Homo sapiens 69.5673 743085
107 Cytochrome P450 1A2 Homo sapiens 110000 10.1021/jm0489713 15916432
74 Cytochrome P450 2A5 Mus musculus 24000 10.1021/jm049536b 15658857
74 Cytochrome P450 2A5 Mus musculus 23988 10.1016/j.ejmech.2008.11.010 19110342
75 Cytochrome P450 2A6 Homo sapiens 34000 10.1021/jm049536b 15658857
75 Cytochrome P450 2A6 Homo sapiens 33963 10.1016/j.ejmech.2008.11.010 19110342
108 cytochrome P450 family 1 subfamily A member 2 CYP1A2 Homo sapiens 110 241334
76 cytochrome P450 family 2 subfamily A member 6 CYP2A6 Homo sapiens 33.9625 420671
76 cytochrome P450 family 2 subfamily A member 6 CYP2A6 Homo sapiens 34 241172
77 cytochrome P450, family 2, subfamily a, polypeptide 5 Cyp2a5 Mus musculus 23.9883 420670
77 cytochrome P450, family 2, subfamily a, polypeptide 5 Cyp2a5 Mus musculus 24 241174
57 estrogen receptor 1 ESR1 Homo sapiens 0.1536 743079
57 estrogen receptor 1 ESR1 Homo sapiens 55.7621 743075
89 nuclear receptor subfamily 1 group H member 4 NR1H4 Homo sapiens 55.7554 743217
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 5.6234 588532
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 55.7554 720691
53 peroxisome proliferator activated receptor delta PPARD Homo sapiens 1.122 588535
71 RAR related orphan receptor C RORC Homo sapiens 5.9557 651802
51 retinoic acid receptor alpha RARA Homo sapiens 34.8662 1159555

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
223538221A&J Pharmtech CO., LTD.Source URLSource DetailAJ-29050Source Record URL
223491421A&J Pharmtech CO., LTD.Source URLSource DetailCJ-06067Source Record URL
223512354A&J Pharmtech CO., LTD.Source URLSource DetailCJ-27000Source Record URL
164793249Finetech Industry LimitedSource URLSource DetailFT-0608090Source Record URL
164831879Finetech Industry LimitedSource URLSource DetailFT-0658103Source Record URL
330585381ZINCSource URLSource DetailZINC111457659Source Record URL
256241634ZINCSource URLSource DetailZINC1666852Source Record URL
332833475BiosynthSource URLSource DetailJ-505002Source Record URL
185965370Aurum Pharmatech LLCSource URLSource DetailS-7900Source Record URL
255472863OXCHEM CORPORATIONSource URLSource DetailAX8059631Source Record URL
160806940AnwardSource URLSource DetailANW-39439Source Record URL
318033242iChemical Technology USA IncSource URLSource DetailEBD25301Source Record URL
354323950iChemical Technology USA IncSource URLSource DetailEBD2638322Source Record URL
3133919ChemExper Chemical DirectorySource URLSource DetailHmL@@DjYeVdU@@`@@@Source Record URL
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355181336MuseChemSource URLSource DetailM049115Source Record URL
355073746MuseChemSource URLSource DetailR022595Source Record URL
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252409124MolepediaSource URLSource DetailM90030239PSource Record URL
175804220Angene ChemicalSource URLSource DetailAGN-PC-01ZHPMSource Record URL
195281178Angene ChemicalSource URLSource DetailAGN-PC-0BT0ZTSource Record URL
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241164581ChemMolSource URLSource Detail99173685Source Record URL
93375096ISpharmSource URLSource DetailI14-6941Source Record URL
93375098ISpharmSource URLSource DetailI14-6943Source Record URL
131297560Amadis ChemicalSource URLSource DetailA806392Source Record URL
131329799Amadis ChemicalSource URLSource DetailA843450Source Record URL
349060056Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0578202Source Record URL
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347741292Yuhao ChemicalSource URLSource DetailLQ1749Source Record URL
316605040ParchemSource URLSource Detail7090Source Record URL
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250224631Founder PharmaSource URLSource DetailFD41190Source Record URL
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223657756AN PharmaTechSource URLSource DetailAN-19602Source Record URL
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