6-(3-bromophenyl)pyrimidin-4-amine

• ChemBase ID: 276778
• Molecular Formular: C10H8BrN3
• Molecular Mass: 250.09462
• Monoisotopic Mass: 248.99015927
• SMILES: c1c(ncnc1N)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1ncnc(c1)N
• InChI: InChI=1S/C10H8BrN3/c11-8-3-1-2-7(4-8)9-5-10(12)14-6-13-9/h1-6H,(H2,12,13,14)
• InChIKey: HNJRZGBTIJXXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-bromophenyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(3-bromophenyl)pyrimidin-4-amine
• Synonyms: 6-(3-bromophenyl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD16103571
• PubChem SID: 164332688
• PubChem CID: 54594346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5127325
• LogD (pH = 7.4): 2.6156082
• Log P: 2.6170952
• Molar Refractivity: 60.1232 cm^3
• Polarizability: 23.319553 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.646

Product Information

• Purity: 95%