6-methoxypyrimidine-4-carboxylic acid

• ChemBase ID: 118753
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1c(C(=O)O)ncnc1OC
• Canonical SMILES: COc1ncnc(c1)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-11-5-2-4(6(9)10)7-3-8-5/h2-3H,1H3,(H,9,10)
• InChIKey: GOLLRPFWZLSHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-methoxypyrimidine-4-carboxylic acid
• Synonyms: 6-Methoxypyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 38214-45-8
• MDL Number: MFCD00496784
• PubChem SID: 162102781
• PubChem CID: 3300297

CALCULATED PROPERTIES

• Acid pKa: 0.40214834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5447005
• LogD (pH = 7.4): -2.8684819
• Log P: 0.52995497
• Molar Refractivity: 36.3832 cm^3
• Polarizability: 13.54 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.434

Product Information

• Purity: 95+%