4,6-dimethoxypyrimidine-2-carboxylic acid

• ChemBase ID: 15518
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(nc(cc(n1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)nc(n1)C(=O)O
• InChI: InChI=1S/C7H8N2O4/c1-12-4-3-5(13-2)9-6(8-4)7(10)11/h3H,1-2H3,(H,10,11)
• InChIKey: PRXXMEMJCXTHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxypyrimidine-2-carboxylic acid
• IUPAC Traditional name: 4,6-dimethoxypyrimidine-2-carboxylic acid
• Synonyms: 4,6-Dimethoxypyrimidine-2-carboxylic acid; 2-Carboxy-4,6-dimethoxypyrimidine

Database IDs

• CAS Number: 128276-50-6
• MDL Number: MFCD03645365
• PubChem SID: 160978825
• PubChem CID: 4422483

CALCULATED PROPERTIES

• Acid pKa: 3.8497124
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.998794
• LogD (pH = 7.4): -2.4082024
• Log P: 1.1737928
• Molar Refractivity: 43.1928 cm^3
• Polarizability: 16.110916 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%