pyrimidine-2-carboxylic acid

• ChemBase ID: 22372
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: c1(ncccn1)C(=O)O
• Canonical SMILES: OC(=O)c1ncccn1
• InChI: InChI=1S/C5H4N2O2/c8-5(9)4-6-2-1-3-7-4/h1-3H,(H,8,9)
• InChIKey: ZFCHNZDUMIOWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2-carboxylic acid
• IUPAC Traditional name: pyrimidine-2-carboxylic acid
• Synonyms: Pyrimidine-2-carboxylic acid; 2-Carboxypyrimidine; 2-Carboxy-1,3-diazine; Pyrimidine-2-carboxylic acid; 2-Pyrimidinecarboxylic acid; 嘧啶-2-羧酸

Database IDs

• CAS Number: 31519-62-7
• MDL Number: MFCD00856161
• PubChem SID: 160985679
• PubChem CID: 12626245

CALCULATED PROPERTIES

• Acid pKa: 2.8397262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.791635
• LogD (pH = 7.4): -3.2665887
• Log P: 0.31321087
• Molar Refractivity: 29.6394 cm^3
• Polarizability: 10.980129 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-200°C
• Partition Coefficient: -0.759

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%