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

• ChemBase ID: 230685
• Molecular Formular: C11H12Cl2N2O2
• Molecular Mass: 275.13118
• Monoisotopic Mass: 274.02758299
• SMILES: n1c(n(c2c1cc(C(=O)O)cc2)CC)CCl.Cl
• Canonical SMILES: ClCc1nc2c(n1CC)ccc(c2)C(=O)O.Cl
• InChI: InChI=1S/C11H11ClN2O2.ClH/c1-2-14-9-4-3-7(11(15)16)5-8(9)13-10(14)6-12;/h3-5H,2,6H2,1H3,(H,15,16);1H
• InChIKey: XPBUWVRWCBSMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-ethyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-1-ethyl-1,3-benzodiazole-5-carboxylic acid hydrochloride
• Synonyms: 2-(chloromethyl)-1-ethyl-1H-benzimidazole-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD08445312
• PubChem SID: 164286595
• PubChem CID: 43405458

CALCULATED PROPERTIES

• Acid pKa: 3.2710035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4522922
• LogD (pH = 7.4): -1.1000913
• Log P: 1.5090889
• Molar Refractivity: 61.0639 cm^3
• Polarizability: 24.24732 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.69

Product Information

• Purity: 95%
• Salt Data: HCl