2-Vinylnaphthalene

  • GreenMolBD CID : 72
  • Molecular Formula : C12H10
  • Molecular Weight : 154.212
  • Exact Molecular Mass : 154.078
  • IUPAC Name : 2-ethenylnaphthalene
  • InChI : InChI=1S/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2
  • InChI Key : KXYAVSFOJVUIHT-UHFFFAOYSA-N
  • Canonical SMILES : C=CC1=CC2=CC=CC=C2C=C1
  • Isomeric SMILES : C=Cc1ccc2ccccc2c1
  • 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

Styrenes; Aromatic hydrocarbons; Polycyclic hydrocarbons; Cyclic olefins;

1.4. Molecular Framework

Aromatic homopolycyclic compounds

1.5. Substituents

Naphthalene; Styrene; Aromatic hydrocarbon; Polycyclic hydrocarbon; Cyclic olefin; Unsaturated hydrocarbon; Olefin; Hydrocarbon; Aromatic homopolycyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
3.4828 0 0 0 12 1 10 11 5.4039 243.844 169.62 0.632421

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
56.900179 0.02 -4.605 -8.671 -0.5392 4.066

4. Compound Reactivity

DLP nRFG nLMR
7 0 0

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 3.30821 12997.8 0.0601645 Mild Strong None Non-Degradable 0.00116028 0.349288

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
2-VINYLNAPHTHALENE
827-54-3
2-ethenylnaphthalene
Naphthalene, 2-ethenyl-
2-Vinyl-naphthalene
poly(2-vinylnaphthalene)
beta-Vinylnaphthalene
28406-56-6
UNII-HZD8LI91N1
HZD8LI91N1
KXYAVSFOJVUIHT-UHFFFAOYSA-N
MFCD00004125
Polyvinylnaphthalene
2-vinyl naphthalene
EINECS 212-573-6
2-EthenyInaphthalene
ACMC-20anmc
NSC 177870
PubChem9471
.beta.-Vinylnaphthalene
VINYLNAPHTHALENE-2
2-Vinylnaphthalene, 95%
Poly(2,6-naphthalenevinylene)
AC1L21B9
CHEBI:51325
CTK3F0581
KS-00000XAS
MolPort-001-770-625
ZINC1725142
KM2135
NSC177870
Naphthalene, 2-ethenyl-, homopolymer
AKOS009156880
AC-1228
NSC-177870
RTR-025851
VZ25222
2-Vinylnaphthalene, optical grade, 98%
AK307676
AN-15120
BC221101
CJ-29315
KB-26277
N956
OR001469
OR099403
OR210576
OR252776
SC-06880
DB-038188
TL8005462
TR-025851
FT-0613469
ST51052754
A840428
I06-0397
W-104162
I14-48820
UNII-RB4Q82I8UQ component KXYAVSFOJVUIHT-UHFFFAOYSA-N
2-VINYLNAPHTHALENE 97%, STABILIZED WITH CA 0.4% 4-T-BUTYLCATECHOL
InChI=1/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Vinylnaphthalene
Abelmoschus esculentus (L.) Moench Pod 3

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

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
57328041NovoSeekSource URLSource Detail13230Source Record URL
152246755CAPOTSource URLSource Detail9471Source Record URL
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3631233241717 CheMall CorporationSource URLSource DetailBG04165150Source Record URL
3596920431717 CheMall CorporationSource URLSource DetailBG06536222Source Record URL
3603794271717 CheMall CorporationSource URLSource DetailBG07220715Source Record URL
3603798231717 CheMall CorporationSource URLSource DetailBG07221111Source Record URL
312530718Luminescence Technology Corp. (Lumtec)Source URLSource DetailLT-N176Source Record URL
223682518AN PharmaTechSource URLSource DetailAN-15120Source Record URL
164798622Finetech Industry LimitedSource URLSource DetailFT-0613469Source Record URL
342401121Wubei-BiochemSource URLSource DetailWB007095SUSource Record URL
162306968AchemicaSource URLSource DetailACMC-20anmcSource Record URL
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329727200Acorn PharmaTech Product ListSource URLSource DetailACN-037244Source Record URL
322083385Pi ChemicalsSource URLSource DetailPI-25858Source Record URL
254785584Boc SciencesSource URLSource Detail827-54-3Source Record URL
318747348Chem-Space.com DatabaseSource URLSource DetailCSC011215303Source Record URL
310281703Glentham Life Sciences Ltd.Source URLSource DetailGK2562Source Record URL
329982607ChemShuttleSource URLSource Detail160067Source Record URL
178482892Angene ChemicalSource URLSource DetailAGN-PC-03E5R0Source Record URL
126628343ChemMolSource URLSource Detail30108682Source Record URL
126652476ChemMolSource URLSource Detail44006582Source Record URL
126670286ChemMolSource URLSource Detail49408935Source Record URL
241147709ChemMolSource URLSource Detail99156813Source Record URL
346708384LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00226136Source Record URL
49835289Hangzhou Trylead Chemical TechnologySource URLSource DetailTL8005462Source Record URL
316391991abcr GmbHSource URLSource DetailAB109468Source Record URL
318032759iChemical Technology USA IncSource URLSource DetailEBD24509Source Record URL
104331218ABI ChemSource URLSource DetailAC1L21B9Source Record URL
204406892TractusSource URLSource DetailRTR-025851Source Record URL
135551820TractusSource URLSource DetailTR-025851Source Record URL
252333632AHH Chemical co.,ltdSource URLSource DetailMT-35515Source Record URL
81041164ISpharmSource URLSource DetailI06-0397Source Record URL
135376220ISpharmSource URLSource DetailI14-48820Source Record URL
347755976Alfa ChemistrySource URLSource Detail827-54-3Source Record URL
251867063labseekerSource URLSource DetailSC-06880Source Record URL
318241457Yuhao ChemicalSource URLSource DetailJZ4211Source Record URL
92719062Hangzhou APIChem TechnologySource URLSource DetailAC-1228Source Record URL
350080173B&C ChemicalSource URLSource Detail2-ethenylnaphthaleneSource Record URL
349340206Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0858348Source Record URL
24868863Sigma-AldrichSource URLSource Detail453870_ALDRICHSource Record URL
24900738Sigma-AldrichSource URLSource DetailV2909_ALDRICHSource Record URL
374023227Combi-BlocksSource URLSource DetailOT-0470Source Record URL
162078884Chembase.cnSource URLSource Detail92186Source Record URL
313053494MolepediaSource URLSource DetailM10208393PSource Record URL
252408145MolepediaSource URLSource DetailM90021537PSource Record URL
254805196Achemo Scientific LimitedSource URLSource DetailAC-21298Source Record URL
316964662ParchemSource URLSource Detail22211Source Record URL
145468143AKos Consulting & SolutionsSource URLSource DetailAKOS009156880Source Record URL
196110534BoerchemSource URLSource DetailBC221101Source Record URL
202538361Debye Scientific Co., LtdSource URLSource DetailDB-038188Source Record URL
162133663Nanjing KaimuboSource URLSource DetailKB-26277Source Record URL
3134864ChemExper Chemical DirectorySource URLSource DetailHcl@@LdbbRRkCt`@@R@@@Source Record URL
346438670King ScientificSource URLSource DetailKS-00000XASSource Record URL
206248959Vesino Industrial Co., LtdSource URLSource DetailVZ25222Source Record URL
252306585AEchem Scientific Corporation, USASource URLSource DetailAE1-006964Source Record URL
88813609MolPortSource URLSource DetailMolPort-001-770-625Source Record URL
255378038BiosynthSource URLSource DetailW-104162Source Record URL
131327354Amadis ChemicalSource URLSource DetailA840428Source Record URL
223514669A&J Pharmtech CO., LTD.Source URLSource DetailCJ-29315Source Record URL
162727786ChemTikSource URLSource DetailCTK3F0581Source Record URL
315505310Bide Pharmatech Ltd.Source URLSource DetailBD78917Source Record URL
184817008Aurum Pharmatech LLCSource URLSource DetailKM2135Source Record URL
162182152AK Scientific, Inc. (AKSCI)Source URLSource DetailN956Source Record URL