5-chloro-1-[3-(1H-imidazol-1-yl)propyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 270148
• Molecular Formular: C13H14ClN5
• Molecular Mass: 275.73676
• Monoisotopic Mass: 275.09377315
• SMILES: c1(nc2c(n1CCCn1cncc1)ccc(c2)Cl)N
• Canonical SMILES: Clc1ccc2c(c1)nc(n2CCCn1cncc1)N
• InChI: InChI=1S/C13H14ClN5/c14-10-2-3-12-11(8-10)17-13(15)19(12)6-1-5-18-7-4-16-9-18/h2-4,7-9H,1,5-6H2,(H2,15,17)
• InChIKey: UTMYQTYKDWLZJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-[3-(1H-imidazol-1-yl)propyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-chloro-1-[3-(imidazol-1-yl)propyl]-1,3-benzodiazol-2-amine
• Synonyms: 5-chloro-1-[3-(1H-imidazol-1-yl)propyl]-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD12591689
• PubChem SID: 164326058
• PubChem CID: 43659322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.008603037
• LogD (pH = 7.4): 1.3827143
• Log P: 1.9094354
• Molar Refractivity: 75.6496 cm^3
• Polarizability: 29.414135 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.083

Product Information

• Purity: 95%