1-benzyl-5-chloro-2-(chloromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 250058
• Molecular Formular: C15H12Cl2N2
• Molecular Mass: 291.17518
• Monoisotopic Mass: 290.03775375
• SMILES: n1(c(nc2c1ccc(c2)Cl)CCl)Cc1ccccc1
• Canonical SMILES: ClCc1nc2c(n1Cc1ccccc1)ccc(c2)Cl
• InChI: InChI=1S/C15H12Cl2N2/c16-9-15-18-13-8-12(17)6-7-14(13)19(15)10-11-4-2-1-3-5-11/h1-8H,9-10H2
• InChIKey: IUYACORPGJFNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-chloro-2-(chloromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-benzyl-5-chloro-2-(chloromethyl)-1,3-benzodiazole
• Synonyms: 1-benzyl-5-chloro-2-(chloromethyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD07343847
• PubChem SID: 164305968
• PubChem CID: 7063809

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.420856
• LogD (pH = 7.4): 4.471419
• Log P: 4.4721065
• Molar Refractivity: 78.4765 cm^3
• Polarizability: 31.521421 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 115°C
• Hydrophobicity(logP): 4.65

Product Information

• Purity: 95%