4-ethoxy-2-phenylpyrimidine-5-carboxylic acid

• ChemBase ID: 39912
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1c(c(C(=O)O)cnc1c1ccccc1)OCC
• Canonical SMILES: CCOc1nc(ncc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-2-18-12-10(13(16)17)8-14-11(15-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,17)
• InChIKey: KDKPLQDANXTNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-phenylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-ethoxy-2-phenylpyrimidine-5-carboxylic acid
• Synonyms: 4-Ethoxy-2-phenyl-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 136326-10-8
• MDL Number: MFCD06797376
• PubChem SID: 161003219
• PubChem CID: 2763362

CALCULATED PROPERTIES

• Acid pKa: 4.5514483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7527478
• LogD (pH = 7.4): -0.029737404
• Log P: 2.7502403
• Molar Refractivity: 76.9149 cm^3
• Polarizability: 25.51471 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%