5-phenylpyrimidin-2-amine

• ChemBase ID: 813518
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: c1(cnc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(cn1)c1ccccc1
• InChI: InChI=1S/C10H9N3/c11-10-12-6-9(7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)
• InChIKey: JYGOFGJNWGAPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-phenylpyrimidin-2-amine
• Synonyms: 2-AMINO-5-PHENYLPYRIMIDINE

Database IDs

• CAS Number: 31408-23-8

CALCULATED PROPERTIES

• Acid pKa: 16.79726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5449169
• LogD (pH = 7.4): 1.5467969
• Log P: 1.5468209
• Molar Refractivity: 52.5049 cm^3
• Polarizability: 20.67508 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%