5-(4-chlorophenyl)-1H-imidazol-2-amine hydrate

• ChemBase ID: 144089
• Molecular Formular: C9H10ClN3O
• Molecular Mass: 211.6482
• Monoisotopic Mass: 211.05123964
• SMILES: c1cc(ccc1c1cnc([nH]1)N)Cl.O
• Canonical SMILES: Clc1ccc(cc1)c1cnc([nH]1)N.O
• InChI: InChI=1S/C9H8ClN3.H2O/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8;/h1-5H,(H3,11,12,13);1H2
• InChIKey: BVNPMFMSPGDRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1H-imidazol-2-amine hydrate
• IUPAC Traditional name: 4-(4-chlorophenyl)-3H-imidazol-2-amine hydrate
• Synonyms: 5-(4-Chlorophenyl)-1H-imidazol-2-amine hydrate

Database IDs

• MDL Number: MFCD13193977
• PubChem SID: 162238306
• PubChem CID: 53398838

CALCULATED PROPERTIES

• Acid pKa: 12.639223
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8095823
• LogD (pH = 7.4): 0.9593967
• Log P: 1.881371
• Molar Refractivity: 53.005 cm^3
• Polarizability: 21.076393 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H10ClN3O

DETAILS

Sigma Aldrich - CBR00722

Other Notes
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