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

• ChemBase ID: 43788
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: n1c(c(C(=O)OCC)cnc1c1ncccc1)O
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C12H11N3O3/c1-2-18-12(17)8-7-14-10(15-11(8)16)9-5-3-4-6-13-9/h3-7H,2H2,1H3,(H,14,15,16)
• InChIKey: JGPXJFJTKJTIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60060-10-8
• MDL Number: MFCD00102681
• PubChem SID: 162048551
• PubChem CID: 2745857

CALCULATED PROPERTIES

• Acid pKa: 12.139383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9535573
• LogD (pH = 7.4): 2.9535782
• Log P: 2.9535863
• Molar Refractivity: 74.6728 cm^3
• Polarizability: 24.8281 Å^3
• Polar Surface Area: 85.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 107 °C; 106-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%