1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 309069
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)O)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C10H10N2O3/c13-4-3-12-6-11-8-5-7(10(14)15)1-2-9(8)12/h1-2,5-6,13H,3-4H2,(H,14,15)
• InChIKey: CFHXBUHAAVSOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• CAS Number: 890094-09-4
• MDL Number: MFCD06809703

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8445324
• LogD (pH = 7.4): -2.1714222
• Log P: -0.69630665
• Molar Refractivity: 53.4137 cm^3
• Polarizability: 21.205034 Å^3
• Polar Surface Area: 75.35 Å^2