5-bromo-6-chloropyrimidin-4-amine

• ChemBase ID: 67069
• Molecular Formular: C4H3BrClN3
• Molecular Mass: 208.44372
• Monoisotopic Mass: 206.91988679
• SMILES: c1nc(c(c(n1)Cl)Br)N
• Canonical SMILES: Brc1c(N)ncnc1Cl
• InChI: InChI=1S/C4H3BrClN3/c5-2-3(6)8-1-9-4(2)7/h1H,(H2,7,8,9)
• InChIKey: DQSBRYJETNYGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloropyrimidin-4-amine
• IUPAC Traditional name: 5-bromo-6-chloropyrimidin-4-amine
• Synonyms: 4-Amino-5-bromo-6-chloropyrimidine

Database IDs

• CAS Number: 663193-80-4
• MDL Number: MFCD09999224
• PubChem SID: 162032805
• PubChem CID: 45789713

CALCULATED PROPERTIES

• Acid pKa: 18.666723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4077587
• LogD (pH = 7.4): 1.4082354
• Log P: 1.4082415
• Molar Refractivity: 41.2251 cm^3
• Polarizability: 14.776014 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%