ethyl 4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxylate

• ChemBase ID: 53741
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: n1c(c(C(=O)OCC)cnc1c1ccncc1)O
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)c1ccncc1
• InChI: InChI=1S/C12H11N3O3/c1-2-18-12(17)9-7-14-10(15-11(9)16)8-3-5-13-6-4-8/h3-7H,2H2,1H3,(H,14,15,16)
• InChIKey: DOVJMJFNYVNXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 56406-44-1
• MDL Number: MFCD11047091
• PubChem SID: 162058504
• PubChem CID: 22498698

CALCULATED PROPERTIES

• Acid pKa: 12.3025465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5649922
• LogD (pH = 7.4): 2.5664485
• Log P: 2.566473
• Molar Refractivity: 75.0448 cm^3
• Polarizability: 24.820005 Å^3
• Polar Surface Area: 85.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%