4-methoxypyrimidine-2-carboxylic acid

• ChemBase ID: 294838
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: O=C(c1nccc(OC)n1)O
• Canonical SMILES: COc1ccnc(n1)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-11-4-2-3-7-5(8-4)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: SAJWBBTYRMBHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyrimidine-2-carboxylic acid
• IUPAC Traditional name: 4-methoxypyrimidine-2-carboxylic acid
• Synonyms: 4-Methoxypyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 1208682-80-7
• PubChem SID: 180680369
• PubChem CID: 45790027

CALCULATED PROPERTIES

• Acid pKa: -0.0012575571
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3641949
• LogD (pH = 7.4): -2.836322
• Log P: -0.54186994
• Molar Refractivity: 36.4161 cm^3
• Polarizability: 13.544999 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%