5-chloropyrimidine-4-carboxylic acid

• ChemBase ID: 285940
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1(C(=O)O)c(Cl)cncn1
• Canonical SMILES: OC(=O)c1ncncc1Cl
• InChI: InChI=1S/C5H3ClN2O2/c6-3-1-7-2-8-4(3)5(9)10/h1-2H,(H,9,10)
• InChIKey: AXGQUUGCTSWSMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloropyrimidine-4-carboxylic acid
• Synonyms: 5-chloropyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09754103
• PubChem SID: 180671471
• PubChem CID: 20029396

CALCULATED PROPERTIES

• Acid pKa: 3.1382456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6406443
• LogD (pH = 7.4): -2.7589371
• Log P: 0.69721335
• Molar Refractivity: 34.4113 cm^3
• Polarizability: 12.999591 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.229

Product Information

• Purity: 95%