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

• ChemBase ID: 248328
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: n1c([nH]c2c1cc(C(=O)O)cc2)C.Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc([nH]2)C.Cl
• InChI: InChI=1S/C9H8N2O2.ClH/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5;/h2-4H,1H3,(H,10,11)(H,12,13);1H
• InChIKey: MBTOZVMYBGBPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02856477
• PubChem SID: 164304238
• PubChem CID: 17368245

CALCULATED PROPERTIES

• Acid pKa: 2.3309927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62304527
• LogD (pH = 7.4): -1.4191458
• Log P: -0.5864161
• Molar Refractivity: 46.6654 cm^3
• Polarizability: 18.73168 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%