methyl 2-(chloromethyl)-1H-1,3-benzodiazole-5-carboxylate hydrochloride

• ChemBase ID: 55295
• Molecular Formular: C10H10Cl2N2O2
• Molecular Mass: 261.1046
• Monoisotopic Mass: 260.01193293
• SMILES: c1c(cc2c(c1)[nH]c(n2)CCl)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc([nH]2)CCl.Cl
• InChI: InChI=1S/C10H9ClN2O2.ClH/c1-15-10(14)6-2-3-7-8(4-6)13-9(5-11)12-7;/h2-4H,5H2,1H3,(H,12,13);1H
• InChIKey: WIVKSRIFPJVDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)-1H-1,3-benzodiazole-5-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-(chloromethyl)-1H-1,3-benzodiazole-5-carboxylate hydrochloride
• Synonyms: methyl 2-(chloromethyl)-1H-benzo[d]imidazole-5-carboxylate hydrochloride; Methyl 2-(chloromethyl)-1H-benzimidazole-5-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13857433
• PubChem SID: 162060058
• PubChem CID: 51051948

CALCULATED PROPERTIES

• Acid pKa: 10.719657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9143412
• LogD (pH = 7.4): 1.9230919
• Log P: 1.9233896
• Molar Refractivity: 56.1877 cm^3
• Polarizability: 22.738155 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl