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

• ChemBase ID: 250059
• Molecular Formular: C16H14Cl2N2
• Molecular Mass: 305.20176
• Monoisotopic Mass: 304.05340382
• SMILES: n1(c(nc2c1ccc(c2)Cl)C(Cl)C)Cc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)nc(n2Cc1ccccc1)C(Cl)C
• InChI: InChI=1S/C16H14Cl2N2/c1-11(17)16-19-14-9-13(18)7-8-15(14)20(16)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
• InChIKey: RJRLNLPIQPZAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07343846
• PubChem SID: 164305969
• PubChem CID: 16226703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9967217
• LogD (pH = 7.4): 5.0402837
• Log P: 5.0408707
• Molar Refractivity: 82.9704 cm^3
• Polarizability: 33.365547 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 5.179

Product Information

• Purity: 95%