5-chloro-1-methyl-1H-1,3-benzodiazole-2-carboxylic acid

• ChemBase ID: 31749
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1(nc2c(n1C)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)nc(n2C)C(=O)O
• InChI: InChI=1S/C9H7ClN2O2/c1-12-7-3-2-5(10)4-6(7)11-8(12)9(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: GVLUKGCSZAAZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-1H-1,3-benzodiazole-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-methyl-1,3-benzodiazole-2-carboxylic acid
• Synonyms: 5-Chloro-1-methyl-1H-benzoimidazole-2-carboxylic acid

Database IDs

• MDL Number: MFCD11052220
• PubChem SID: 160995056
• PubChem CID: 15287958

CALCULATED PROPERTIES

• Acid pKa: 1.5545354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33880037
• LogD (pH = 7.4): -1.3518631
• Log P: 1.6500014
• Molar Refractivity: 51.4034 cm^3
• Polarizability: 20.643734 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