1-[(2-chlorophenyl)methyl]-1H-imidazol-2-amine hydrochloride

• ChemBase ID: 275166
• Molecular Formular: C10H11Cl2N3
• Molecular Mass: 244.12044
• Monoisotopic Mass: 243.03300273
• SMILES: n1(c(ncc1)N)Cc1c(Cl)cccc1.Cl
• Canonical SMILES: Clc1ccccc1Cn1ccnc1N.Cl
• InChI: InChI=1S/C10H10ClN3.ClH/c11-9-4-2-1-3-8(9)7-14-6-5-13-10(14)12;/h1-6H,7H2,(H2,12,13);1H
• InChIKey: AYGGUYXEVMGZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-1H-imidazol-2-amine hydrochloride
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]imidazol-2-amine hydrochloride
• Synonyms: 1-[(2-chlorophenyl)methyl]-1H-imidazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD18917292
• PubChem SID: 164331076
• PubChem CID: 54593549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1892827
• LogD (pH = 7.4): 1.2701447
• Log P: 2.2622938
• Molar Refractivity: 57.5006 cm^3
• Polarizability: 21.505625 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.933

Product Information

• Purity: 95%