1,2-dimethyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 13035
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(cc2c(cc1)n(c(n2)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C10H10N2O2/c1-6-11-8-5-7(10(13)14)3-4-9(8)12(6)2/h3-5H,1-2H3,(H,13,14)
• InChIKey: YEOZQWRDUXNFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1,2-dimethyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1,2-Dimethyl-1H-benzoimidazole-5-carboxylic acid

Database IDs

• CAS Number: 90915-18-7
• MDL Number: MFCD01240945
• PubChem SID: 160976342
• PubChem CID: 845260

CALCULATED PROPERTIES

• Acid pKa: 2.330111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4004827
• LogD (pH = 7.4): -1.2919085
• Log P: -0.35348782
• Molar Refractivity: 51.5621 cm^3
• Polarizability: 20.492016 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false