2-bromopyrimidin-4-amine

• ChemBase ID: 67178
• Molecular Formular: C4H4BrN3
• Molecular Mass: 173.99866
• Monoisotopic Mass: 172.95885914
• SMILES: c1(nc(ccn1)N)Br
• Canonical SMILES: Nc1ccnc(n1)Br
• InChI: InChI=1S/C4H4BrN3/c5-4-7-2-1-3(6)8-4/h1-2H,(H2,6,7,8)
• InChIKey: QILIOIATCPZRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1160994-71-7
• MDL Number: MFCD11109798
• PubChem SID: 162032914
• PubChem CID: 45788856

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8733125
• LogD (pH = 7.4): 0.87386316
• Log P: 0.87387013
• Molar Refractivity: 35.8337 cm^3
• Polarizability: 12.786207 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+%