2-(4,5-dichloro-1H-imidazol-1-yl)pyridin-3-amine

• ChemBase ID: 124862
• Molecular Formular: C8H6Cl2N4
• Molecular Mass: 229.06604
• Monoisotopic Mass: 227.99695157
• SMILES: n1(c(c(nc1)Cl)Cl)c1ncccc1N
• Canonical SMILES: Nc1cccnc1n1cnc(c1Cl)Cl
• InChI: InChI=1S/C8H6Cl2N4/c9-6-7(10)14(4-13-6)8-5(11)2-1-3-12-8/h1-4H,11H2
• InChIKey: DWLPSJGQCYGINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)pyridin-3-amine
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)pyridin-3-amine
• Synonyms: 2-(4,5-dichloro-1H-imidazol-1-yl)pyridin-3-amine

Database IDs

• PubChem SID: 162219215
• PubChem CID: 52897342

CALCULATED PROPERTIES

• Log P: 0.8859
• Molar Refractivity: 67.5354 cm^3
• Polarizability: 20.959206 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86006874
• LogD (pH = 7.4): 0.8855649