2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetic acid

• ChemBase ID: 12495
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C10H10N2O2/c1-7-11-8-4-2-3-5-9(8)12(7)6-10(13)14/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: SMGBDFGKVGSCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: (2-methyl-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: (2-Methyl-benzoimidazol-1-yl)acetic acid; 2-(2-methyl-1H-benzo[d]imidazol-1-yl)acetic acid; (2-Methyl-benzoimidazol-1-yl)-acetic acid; (2-methyl-1H-benzimidazol-1-yl)acetic acid 0.5 hydrate; (2-Methyl-1H-benzimidazol-1-yl)acetic acid; (2-methylbenzoimidazol-1-yl)acetic acid

Database IDs

• CAS Number: 40332-17-0
• MDL Number: MFCD00621731
• PubChem SID: 160975802
• PubChem CID: 719681

CALCULATED PROPERTIES

• Acid pKa: 4.057251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50118685
• LogD (pH = 7.4): -1.6032484
• Log P: -0.44173867
• Molar Refractivity: 50.3905 cm^3
• Polarizability: 20.594137 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Partition Coefficient: 1.515
• Hydrophobicity(logP): 1.232

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%