2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)acetic acid

• ChemBase ID: 124218
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C11H12N2O2/c1-7-3-9-10(4-8(7)2)13(6-12-9)5-11(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
• InChIKey: FSWUHNJXLGYKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: (5,6-dimethyl-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: 2-(5,6-dimethyl-1H-benzo[d]imidazol-1-yl)acetic acid; 5,6-Dimethylbenzimidazole-1-acetic acid; 5,6-二甲基苯并咪唑-1-乙酸

Database IDs

• CAS Number: 500872-62-8
• MDL Number: MFCD08061049
• PubChem SID: 162218571
• PubChem CID: 424323

CALCULATED PROPERTIES

• Acid pKa: 4.147978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80978537
• LogD (pH = 7.4): -0.27069256
• Log P: 0.87160015
• Molar Refractivity: 56.0322 cm^3
• Polarizability: 22.356953 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A