1-benzyl-7-chloro-1H-1,3-benzodiazol-2-amine hydrochloride

• ChemBase ID: 237723
• Molecular Formular: C14H13Cl2N3
• Molecular Mass: 294.17912
• Monoisotopic Mass: 293.04865279
• SMILES: n1(c(nc2c1c(Cl)ccc2)N)Cc1ccccc1.Cl
• Canonical SMILES: Nc1nc2c(n1Cc1ccccc1)c(Cl)ccc2.Cl
• InChI: InChI=1S/C14H12ClN3.ClH/c15-11-7-4-8-12-13(11)18(14(16)17-12)9-10-5-2-1-3-6-10;/h1-8H,9H2,(H2,16,17);1H
• InChIKey: MFOLAAHXDJTELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-7-chloro-1H-1,3-benzodiazol-2-amine hydrochloride
• IUPAC Traditional name: 1-benzyl-7-chloro-1,3-benzodiazol-2-amine hydrochloride
• Synonyms: 1-benzyl-7-chloro-1H-1,3-benzodiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD22375250
• PubChem SID: 164293633
• PubChem CID: 71755992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2973788
• LogD (pH = 7.4): 3.2014163
• Log P: 3.667022
• Molar Refractivity: 73.4563 cm^3
• Polarizability: 29.029343 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 3.561

Product Information

• Purity: 95%