5-bromopyrimidine-2-carboxylic acid

• ChemBase ID: 66509
• Molecular Formular: C5H3BrN2O2
• Molecular Mass: 202.99352
• Monoisotopic Mass: 201.93778935
• SMILES: c1(ncc(cn1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(cn1)Br
• InChI: InChI=1S/C5H3BrN2O2/c6-3-1-7-4(5(9)10)8-2-3/h1-2H,(H,9,10)
• InChIKey: XGPTXUYKEDPXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-bromopyrimidine-2-carboxylic acid
• Synonyms: 5-Bromopyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 37131-87-6
• MDL Number: MFCD00496793
• PubChem SID: 162032247
• PubChem CID: 16462970

CALCULATED PROPERTIES

• Acid pKa: 2.323902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.036068
• LogD (pH = 7.4): -2.4954572
• Log P: 1.0849566
• Molar Refractivity: 37.2622 cm^3
• Polarizability: 14.089253 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+%; 98%