2,6-dimethoxypyrimidine-4-carboxylic acid

• ChemBase ID: 10136
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1c(nc(nc1OC)OC)C(=O)O
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)O
• InChI: InChI=1S/C7H8N2O4/c1-12-5-3-4(6(10)11)8-7(9-5)13-2/h3H,1-2H3,(H,10,11)
• InChIKey: APCAETLUMQRTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59864-30-1
• MDL Number: MFCD01568105
• PubChem SID: 160973443
• PubChem CID: 2736210

CALCULATED PROPERTIES

• Acid pKa: 3.4754505
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0936012
• LogD (pH = 7.4): -2.3659635
• Log P: 1.0510697
• Molar Refractivity: 42.7924 cm^3
• Polarizability: 16.111515 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false