5-bromopyrimidine-4-carboxylic acid

• ChemBase ID: 66764
• Molecular Formular: C5H3BrN2O2
• Molecular Mass: 202.99352
• Monoisotopic Mass: 201.93778935
• SMILES: c1nc(c(cn1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1ncncc1Br
• InChI: InChI=1S/C5H3BrN2O2/c6-3-1-7-2-8-4(3)5(9)10/h1-2H,(H,9,10)
• InChIKey: HZZBITVSVYFOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-bromopyrimidine-4-carboxylic acid
• Synonyms: 5-Bromo-4-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 64224-60-8
• MDL Number: MFCD09754104
• PubChem SID: 162032500
• PubChem CID: 21329200

CALCULATED PROPERTIES

• Acid pKa: 3.1837726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4329554
• LogD (pH = 7.4): -2.586758
• Log P: 0.8619213
• Molar Refractivity: 37.2293 cm^3
• Polarizability: 14.086989 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%