5-bromo-4-phenylpyrimidin-2-amine

• ChemBase ID: 67015
• Molecular Formular: C10H8BrN3
• Molecular Mass: 250.09462
• Monoisotopic Mass: 248.99015927
• SMILES: c1(nc(c(cn1)Br)c1ccccc1)N
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)Br
• InChI: InChI=1S/C10H8BrN3/c11-8-6-13-10(12)14-9(8)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14)
• InChIKey: FSUHHAQAUXBQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-4-phenylpyrimidin-2-amine
• Synonyms: 2-Amino-5-bromo-4-phenylpyrimidine

Database IDs

• CAS Number: 85658-55-5
• MDL Number: MFCD09999169
• PubChem SID: 162032751
• PubChem CID: 11345688

CALCULATED PROPERTIES

• Acid pKa: 16.408205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.698167
• LogD (pH = 7.4): 2.7013826
• Log P: 2.701424
• Molar Refractivity: 59.7557 cm^3
• Polarizability: 23.336697 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%