4-ethylpyrimidine-5-carboxylic acid

• ChemBase ID: 259758
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(C(=O)O)c(ncnc1)CC
• Canonical SMILES: CCc1ncncc1C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-2-6-5(7(10)11)3-8-4-9-6/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: BKLBLUHPBJEDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-ethylpyrimidine-5-carboxylic acid
• Synonyms: 4-ethylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD12197341
• PubChem SID: 164315668
• PubChem CID: 19708581

CALCULATED PROPERTIES

• Acid pKa: 3.6200395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3405057
• LogD (pH = 7.4): -2.7980766
• Log P: 0.5392244
• Molar Refractivity: 39.1969 cm^3
• Polarizability: 14.534483 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.028

Product Information

• Purity: 95%