methyl 4-hydroxypyrimidine-5-carboxylate

• ChemBase ID: 61200
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c(ncnc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cncnc1O
• InChI: InChI=1S/C6H6N2O3/c1-11-6(10)4-2-7-3-8-5(4)9/h2-3H,1H3,(H,7,8,9)
• InChIKey: KFWOVXLWAGKILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxypyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-hydroxypyrimidine-5-carboxylate
• Synonyms: Methyl 4-hydroxypyrimidine-5-carboxylate; methyl 4-hydroxy-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 4774-35-0
• MDL Number: MFCD01632117
• PubChem SID: 162026941
• PubChem CID: 11744833

CALCULATED PROPERTIES

• Acid pKa: 12.236072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.994104
• LogD (pH = 7.4): 0.99409837
• Log P: 0.9941046
• Molar Refractivity: 37.042 cm^3
• Polarizability: 13.702035 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C; 209-210°C
• Hydrophobicity(logP): 0.715

Safety Information

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

Product Information

• Purity: 95%; 95+%