2-(chloromethyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride

• ChemBase ID: 24184
• Molecular Formular: C9H8Cl2N2O2
• Molecular Mass: 247.07802
• Monoisotopic Mass: 245.99628287
• SMILES: c12c([nH]c(n2)CCl)ccc(c1)C(=O)O.Cl
• Canonical SMILES: ClCc1[nH]c2c(n1)cc(cc2)C(=O)O.Cl
• InChI: InChI=1S/C9H7ClN2O2.ClH/c10-4-8-11-6-2-1-5(9(13)14)3-7(6)12-8;/h1-3H,4H2,(H,11,12)(H,13,14);1H
• InChIKey: KZBYJKFYAOSGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• Synonyms: 2-(chloromethyl)-1H-benzo[d]imidazole-5-carboxylic acid hydrochloride; 2-Chloromethyl-1H-benzoimidazole-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD07366485
• PubChem SID: 160987491
• PubChem CID: 17750958

CALCULATED PROPERTIES

• Acid pKa: 2.3213775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11036318
• LogD (pH = 7.4): -1.5662398
• Log P: 0.25875863
• Molar Refractivity: 51.4186 cm^3
• Polarizability: 20.657845 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl