1-cyclopropyl-4-phenyl-1H-imidazol-5-amine

• ChemBase ID: 266658
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1(c(c(nc1)c1ccccc1)N)C1CC1
• Canonical SMILES: Nc1c(ncn1C1CC1)c1ccccc1
• InChI: InChI=1S/C12H13N3/c13-12-11(9-4-2-1-3-5-9)14-8-15(12)10-6-7-10/h1-5,8,10H,6-7,13H2
• InChIKey: JVKITWIKDJOCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-phenyl-1H-imidazol-5-amine
• IUPAC Traditional name: 3-cyclopropyl-5-phenylimidazol-4-amine
• Synonyms: 1-cyclopropyl-4-phenyl-1H-imidazol-5-amine

Database IDs

• MDL Number: MFCD15209718
• PubChem SID: 164322568
• PubChem CID: 47002777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8708131
• LogD (pH = 7.4): 1.6655393
• Log P: 1.8374572
• Molar Refractivity: 59.8386 cm^3
• Polarizability: 23.986664 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%