2-chloro-N-phenylpyrimidin-4-amine

• ChemBase ID: 59076
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: c1cnc(nc1Nc1ccccc1)Cl
• Canonical SMILES: Clc1nccc(n1)Nc1ccccc1
• InChI: InChI=1S/C10H8ClN3/c11-10-12-7-6-9(14-10)13-8-4-2-1-3-5-8/h1-7H,(H,12,13,14)
• InChIKey: YUNXWKOIMBXKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-phenylpyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-phenylpyrimidin-4-amine
• Synonyms: 2-Chloro-N-phenylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD09756921
• PubChem SID: 162063839
• PubChem CID: 21995349

CALCULATED PROPERTIES

• Acid pKa: 15.89136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9925756
• LogD (pH = 7.4): 2.992668
• Log P: 2.992669
• Molar Refractivity: 57.0206 cm^3
• Polarizability: 21.265371 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false