(2,4-dichloro-1-phenyl-1H-imidazol-5-yl)methanamine

• ChemBase ID: 281471
• Molecular Formular: C10H9Cl2N3
• Molecular Mass: 242.10456
• Monoisotopic Mass: 241.01735266
• SMILES: n1c(n(c(c1Cl)CN)c1ccccc1)Cl
• Canonical SMILES: NCc1c(Cl)nc(n1c1ccccc1)Cl
• InChI: InChI=1S/C10H9Cl2N3/c11-9-8(6-13)15(10(12)14-9)7-4-2-1-3-5-7/h1-5H,6,13H2
• InChIKey: OHGYOSHRDQVDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichloro-1-phenyl-1H-imidazol-5-yl)methanamine
• IUPAC Traditional name: (2,5-dichloro-3-phenylimidazol-4-yl)methanamine
• Synonyms: (2,4-dichloro-1-phenyl-1H-imidazol-5-yl)methylamine

Database IDs

• MDL Number: MFCD12913258
• PubChem SID: 180667002
• PubChem CID: 45792612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6735308
• LogD (pH = 7.4): 1.0761611
• Log P: 2.1306
• Molar Refractivity: 73.2493 cm^3
• Polarizability: 24.68914 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.493

Product Information

• Purity: 95%