1,2-dimethyl-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 50343
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1(c(nc2c1cc(C(=O)O)cc2)C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(C)c(n2)C
• InChI: InChI=1S/C10H10N2O2/c1-6-11-8-4-3-7(10(13)14)5-9(8)12(6)2/h3-5H,1-2H3,(H,13,14)
• InChIKey: PAHCNWPMLGFQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2,3-dimethyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1,2-Dimethyl-1H-benzimidazole-6-carboxylic acid

Database IDs

• CAS Number: 6595-00-2
• MDL Number: MFCD13562914
• PubChem SID: 162055106
• PubChem CID: 45078627

CALCULATED PROPERTIES

• Acid pKa: 3.2296357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39284256
• LogD (pH = 7.4): -1.360634
• Log P: -0.353655
• Molar Refractivity: 51.5621 cm^3
• Polarizability: 20.493296 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