4-bromopyrimidin-2-amine

• ChemBase ID: 43332
• Molecular Formular: C4H4BrN3
• Molecular Mass: 173.99866
• Monoisotopic Mass: 172.95885914
• SMILES: n1c(nccc1Br)N
• Canonical SMILES: Brc1ccnc(n1)N
• InChI: InChI=1S/C4H4BrN3/c5-3-1-2-7-4(6)8-3/h1-2H,(H2,6,7,8)
• InChIKey: MINURGGJJKMQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyrimidin-2-amine
• IUPAC Traditional name: 4-bromopyrimidin-2-amine
• Synonyms: 2-Amino-4-bromopyrimidine; 4-Bromo-2-pyrimidinamine

Database IDs

• CAS Number: 343926-69-2
• MDL Number: MFCD09999168
• PubChem SID: 162048095
• PubChem CID: 12803496

CALCULATED PROPERTIES

• Acid pKa: 16.187082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8726555
• LogD (pH = 7.4): 0.8738549
• Log P: 0.87387013
• Molar Refractivity: 35.8337 cm^3
• Polarizability: 12.737804 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%