pyrimidine-5-carboxylic acid

• ChemBase ID: 10184
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: c1(cncnc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncnc1
• InChI: InChI=1S/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9)
• InChIKey: IIVUJUOJERNGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-5-carboxylic acid
• IUPAC Traditional name: pyrimidine-5-carboxylic acid
• Synonyms: 5-pyrimidinecarboxylic acid; Pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 4595-61-3
• MDL Number: MFCD00856162
• PubChem SID: 160973491
• PubChem CID: 78346

CALCULATED PROPERTIES

• Acid pKa: 3.7971146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9978672
• LogD (pH = 7.4): -3.5564814
• Log P: -0.29268163
• Molar Refractivity: 29.9785 cm^3
• Polarizability: 10.97021 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273-275°C(dec); 273-275(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%