CAS 26663-77-4|methyl 1H-1,3-benzodiazole-5-carboxylate|Methyl 1H-benzimidazole-5-carboxylate|methyl 1H-1,3-benzodiazole-5-carboxylate|Methyl benzimidazole-5-carboxylate|methyl 1H-benzo[d]imidazole-...

General Information

Structure

Molecular Formula

C₉H₈N₂O₂

Molecular Mass

176.17202

Exact Mass

176.05857751

Charge

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

Canonic Smiles

COC(=O)c1ccc2c(c1)nc[nH]2

Isomeric Smiles

c1nc2c([nH]1)ccc(c2)C(=O)OC

Calculated Properties

JChem

Acid pKa

11.4997015

H Acceptors

H Donor

LogD (pH = 5.5)

1.2192367

LogD (pH = 7.4)

1.2623631

Log P

1.2629809

Molar Refractivity

46.9938

Polarizability

19.06477

Polar Surface Area

54.98

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

Methyl 1H-benzimidazole-5-carboxylateMethyl benzimidazole-5-carboxylatemethyl 1H-benzo[d]imidazole-5-carboxylatemethyl 1H-1,3-benzodiazole-5-carboxylate1H-Benzimidazole-5-carboxylic Acid Methyl EsterMethyl 5-Benzimidazolecarboxylate5-Benzimidazolecarboxylic Acid Methyl EsterMethyl 1H-Benzimidazole-5-carboxylate1H-Benzimidazole-6-carboxylic Acid Methyl Ester5-(Methoxycarbonyl)benzimidazole

IUPAC name

methyl 1H-1,3-benzodiazole-5-carboxylate methyl 1H-1,3-benzodiazole-6-carboxylate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID