5-bromopyrimidin-4-amine

• ChemBase ID: 66820
• Molecular Formular: C4H4BrN3
• Molecular Mass: 173.99866
• Monoisotopic Mass: 172.95885914
• SMILES: c1nc(c(cn1)Br)N
• Canonical SMILES: Brc1cncnc1N
• InChI: InChI=1S/C4H4BrN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)
• InChIKey: IIFAONYUCDAVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidin-4-amine
• IUPAC Traditional name: 5-bromopyrimidin-4-amine
• Synonyms: 4-Amino-5-bromopyrimidine

Database IDs

• CAS Number: 1439-10-7
• MDL Number: MFCD00233962
• PubChem SID: 162032556
• PubChem CID: 10261576

CALCULATED PROPERTIES

• Acid pKa: 19.334772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5238302
• LogD (pH = 7.4): 0.58320355
• Log P: 0.58401966
• Molar Refractivity: 35.359 cm^3
• Polarizability: 12.696259 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+%