2-(chloromethyl)-1-(4-methoxyphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 250206
• Molecular Formular: C15H13ClN2O
• Molecular Mass: 272.72952
• Monoisotopic Mass: 272.07164073
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(cc1)OC)CCl
• Canonical SMILES: ClCc1nc2c(n1c1ccc(cc1)OC)cccc2
• InChI: InChI=1S/C15H13ClN2O/c1-19-12-8-6-11(7-9-12)18-14-5-3-2-4-13(14)17-15(18)10-16/h2-9H,10H2,1H3
• InChIKey: SKXZJZIJPDUSCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-(4-methoxyphenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-1-(4-methoxyphenyl)-1,3-benzodiazole
• Synonyms: 2-(chloromethyl)-1-(4-methoxyphenyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD07344336
• PubChem SID: 164306116
• PubChem CID: 7063828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3331468
• LogD (pH = 7.4): 3.3752346
• Log P: 3.3758
• Molar Refractivity: 85.6192 cm^3
• Polarizability: 31.108986 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 4.077

Product Information

• Purity: 95%