6-bromopyrimidin-4-amine

• ChemBase ID: 67179
• Molecular Formular: C4H4BrN3
• Molecular Mass: 173.99866
• Monoisotopic Mass: 172.95885914
• SMILES: c1nc(cc(n1)Br)N
• Canonical SMILES: Nc1ncnc(c1)Br
• InChI: InChI=1S/C4H4BrN3/c5-3-1-4(6)8-2-7-3/h1-2H,(H2,6,7,8)
• InChIKey: ZHTZYBZECZEMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyrimidin-4-amine
• IUPAC Traditional name: 6-bromopyrimidin-4-amine
• Synonyms: 4-Amino-6-bromopyrimidine

Database IDs

• CAS Number: 1159818-57-1
• MDL Number: MFCD00233963
• PubChem SID: 162032915
• PubChem CID: 45788089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78835
• LogD (pH = 7.4): 0.78952664
• Log P: 0.78954166
• Molar Refractivity: 36.2012 cm^3
• Polarizability: 12.734184 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+%