1-methyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 45222
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c2c(n(c1)C)ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C9H8N2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h2-5H,1H3,(H,12,13)
• InChIKey: KAJLCBKTWRUQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-methyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-methyl-1H-benzimidazole-5-carboxylic acid; 1-Methyl-1H-benzo[d]imidazole-5-carboxylic acid; 1-Methyl-1H-1,3-benzimidazole-5-carboxylic acid; 1-Methyl-1H-benzimidazole-5-carboxylic acid 97%; 1-methyl-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• CAS Number: 53484-17-6
• MDL Number: MFCD06809665
• PubChem SID: 162049985
• PubChem CID: 4913063

CALCULATED PROPERTIES

• Acid pKa: 2.3256721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14487901
• LogD (pH = 7.4): -1.4461089
• Log P: -0.008546158
• Molar Refractivity: 47.1214 cm^3
• Polarizability: 18.73066 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295 °C; 293-295°C; 313 - 315°C
• Partition Coefficient: 1.392
• Hydrophobicity(logP): 1.599

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 97%