methyl 1H-1,3-benzodiazole-5-carboxylate

HCID 2779733CAS 26663-77-4

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc2nc[nH]c2c1
InChIKey: WJHHIVYNOVTVGY-UHFFFAOYSA-N
Molecular formula: C9H8N2O2
Average molar mass: 176.17 g/mol
Monoisotopic mass: 176.0585775

Names & identifiers

Preferred name: methyl 1H-1,3-benzodiazole-5-carboxylate
IUPAC: methyl 3H-benzimidazole-5-carboxylate
English name: Methyl Benzimidazole-5-carboxylate
Molecular formula: C9H8N2O2
Molecular weight: 176.17

Names & synonyms

methyl 1H-1,3-benzodiazole-5-carboxylateRefChem:812809849-255-726663-77-4METHYL BENZIMIDAZOLE-5-CARBOXYLATEMethyl 1H-benzimidazole-5-carboxylateMETHYL 1H-BENZO[D]IMIDAZOLE-5-CARBOXYLATE1H-Benzimidazole-5-carboxylic acid methyl estermethyl 3H-benzimidazole-5-carboxylateMFCD03407310methyl 1H-benzo[d]imidazole-6-carboxylate1H-Benzimidazole-5-carboxylicacidmethylester

Show more names

AKOS BBS-00000245Benzimidazole-5-methyl formate5-(Methoxycarbonyl)benziMidazoleMethyl 5-BenziMidazolecarboxylateMethylBenzimidazole-5-carboxylate>METHYL 1H-BENZIMIDAZOLE-5-CARBOXYLATE

1H-Benzimidazole-5-carboxylic acid, methyl esterMaybridge4_0026831H-benzoimidazole-5-carboxylic acid methyl ester5-MethoxycarbonylbenzimidazoleSCHEMBL1379298SCHEMBL1379300SCHEMBL28305969SCHEMBL29465824

Database identifiers

CAS: 26663-77-4
PubChem CID: 2779733
DTXSID: DTXSID80381526
EC Number: 849-255-7
Nikkaji: J582.740J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 55 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 208

Physicochemical properties

Melting point: 139 °C · 139 °C
Boiling point: 416.2 · 416.2±18.0 °C(Predicted)
Density: 1.324 · 1.324±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 11.67 · 11.67±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)
InChIKey: WJHHIVYNOVTVGY-UHFFFAOYSA-N
SMILES: C1NC2=CC(C(OC)=O)=CC=C2N=1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

UsesMethyl Benzimidazole-5-carboxylate can be used as an intermediate used for the synthesis of a number of bioisosteric benzimidazoles as inhibitors of human cytosolic phospholipase A2α.