5-bromopyrimidine-2-carboxamide

• ChemBase ID: 70646
• Molecular Formular: C5H4BrN3O
• Molecular Mass: 202.00876
• Monoisotopic Mass: 200.95377376
• SMILES: c1(ncc(cn1)Br)C(=O)N
• Canonical SMILES: NC(=O)c1ncc(cn1)Br
• InChI: InChI=1S/C5H4BrN3O/c6-3-1-8-5(4(7)10)9-2-3/h1-2H,(H2,7,10)
• InChIKey: UANMMCVKKMRRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidine-2-carboxamide
• IUPAC Traditional name: 5-bromopyrimidine-2-carboxamide
• Synonyms: 5-Bromopyrimidine-2-carboxamide

Database IDs

• CAS Number: 38275-60-4
• MDL Number: MFCD00507192
• PubChem SID: 162036361
• PubChem CID: 33726850

CALCULATED PROPERTIES

• Acid pKa: 12.229104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2905263
• LogD (pH = 7.4): 0.2905222
• Log P: 0.29052636
• Molar Refractivity: 39.0844 cm^3
• Polarizability: 14.513715 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%