Methyl furan-2-carboxylate

  • GreenMolBD CID : 38
  • Molecular Formula : C6H6O3
  • Molecular Weight : 126.111
  • Exact Molecular Mass : 126.032
  • IUPAC Name : methyl furan-2-carboxylate
  • InChI : InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
  • InChI Key : HDJLSECJEQSPKW-UHFFFAOYSA-N
  • Canonical SMILES : COC(=O)C1=CC=CO1
  • Isomeric SMILES : COC(=O)c1ccco1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.

1.2. Taxonomy Tree

1.3. Alternative Parent

Methyl esters; Heteroaromatic compounds; Oxacyclic compounds; Monocarboxylic acids and derivatives; Organooxygen compounds; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Furoic acid ester; Heteroaromatic compound; Methyl ester; Carboxylic acid ester; Oxacycle; Monocarboxylic acid or derivatives; Carboxylic acid derivative; Organic oxygen compound; Organic oxide; Hydrocarbon derivative; Organooxygen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.0662 39.44 0 3 9 2 5 5 3.00475 157.273 135.346 0.801859

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-85.600721 1.88 -5.022 -9.71903 -0.32478 4.697

4. Compound Reactivity

DLP nRFG nLMR
3 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 Non-Mutagen Toxic 1.50525 6141.91 0.0270076 Moderate Strong Moderate Degradable 0.0653347 27.876

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
Methyl 2-furoate
Methyl furan-2-carboxylate
611-13-2
Methyl pyromucate
Methyl 2-furancarboxylate
METHYL FUROATE
2-Furancarboxylic acid, methyl ester
2-(Methoxycarbonyl)furan
Pyromucic acid methyl ester
Methyl 2-furylcarboxylate
2-FUROIC ACID, METHYL ESTER
Furoic acid, methyl ester
Furancarboxylic acid, methyl ester
UNII-O9A8D29YDE
2-Furoic acid methyl ester
NSC 35551
FEMA No. 2703
CCRIS 2158
2-Furancarboxylic Acid Methyl Ester
EINECS 210-254-6
BRN 0111110
AI3-23585
HDJLSECJEQSPKW-UHFFFAOYSA-N
furan-2-carboxylic acid methyl ester
SBB059585
METHYL-2-FUROATE
2-methyl furate
methyl2-furoate,
Methyl alpha-furoate
Methyl 2-furoate ,
PubChem7090
Methyl .alpha.-furoate
Furoic acid methyl ester
ACMC-1BVH2
Methyl 2-furoate, 98%
WLN: T5OJ BVO1
AC1L1YE9
O9A8D29YDE
5-18-06-00103 (Beilstein Handbook Reference)
KSC493E6P
SCHEMBL363937
furan-2-carboxylic acid methyl
DTXSID7060598
CTK3J3267
FEMA 2703
MolPort-001-769-056
ZINC388192
Methyl 2-furoate, >=98%, FG
KS-000000RO
NSC35551
2-furan carboxylic acid methyl ester
ANW-75614
MFCD00003236
NSC-35551
STK397389
AKOS000120062
LS-2926
MCULE-5445948487
Methyl 2-furoate, natural, 99%, FG
RL04304
RP19666
RTR-021059
TRA0032626
TRA0065124
VZ32543
Furan-alpha-carboxylic acid methyl ester
AJ-20482
AK-73007
AN-21620
BC218745
BR-73007
HE000442
KB-86363
M650
SC-50813
ZB011347
Furan-.alpha.-carboxylic acid methyl ester
DB-003714
KB-114546
ST2413494
TR-021059
AM20100488
F0075
FT-0612467
ST50715784
M-6041
I14-1083
Q-100703
I14-13671
I14-21911
I14-23319
F0001-1604
UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Methyl furan-2-carboxylate
Abelmoschus esculentus (L.) Moench Pod 3
Mangifera indica Fruit 7
Tamarindus indica Fruit 12

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

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292897364Aurora Fine Chemicals LLCSource URLSource DetailA00.157.511Source Record URL
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