4-ethyl-2-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 276531
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(nc(nc1)C)CC)C(=O)O
• Canonical SMILES: CCc1nc(C)ncc1C(=O)O
• InChI: InChI=1S/C8H10N2O2/c1-3-7-6(8(11)12)4-9-5(2)10-7/h4H,3H2,1-2H3,(H,11,12)
• InChIKey: XQRXSIZGVKLXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-ethyl-2-methylpyrimidine-5-carboxylic acid
• Synonyms: 4-ethyl-2-methylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD08689469
• PubChem SID: 164332441
• PubChem CID: 14639228

CALCULATED PROPERTIES

• Acid pKa: 3.7019625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8601183
• LogD (pH = 7.4): -2.3805583
• Log P: 0.83474636
• Molar Refractivity: 43.8213 cm^3
• Polarizability: 16.28738 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.527

Product Information

• Purity: 95%