4-(4-phenylphenyl)pyrimidin-2-amine

• ChemBase ID: 40315
• Molecular Formular: C16H13N3
• Molecular Mass: 247.29452
• Monoisotopic Mass: 247.11094743
• SMILES: n1c(nccc1c1ccc(cc1)c1ccccc1)N
• Canonical SMILES: Nc1nccc(n1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H13N3/c17-16-18-11-10-15(19-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H2,17,18,19)
• InChIKey: OSVOLQJCSTWERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenylphenyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-phenylphenyl)pyrimidin-2-amine
• Synonyms: 4-[1,1'-Biphenyl]-4-yl-2-pyrimidinamine

Database IDs

• CAS Number: 299463-56-2
• MDL Number: MFCD02258147
• PubChem SID: 162045078
• PubChem CID: 737501

CALCULATED PROPERTIES

• Acid pKa: 16.53999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5622008
• LogD (pH = 7.4): 3.579669
• Log P: 3.5798967
• Molar Refractivity: 77.2691 cm^3
• Polarizability: 31.76973 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250 °C; 248-250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%