5-chloro-2-ethylpyrimidine-4-carboxylic acid

• ChemBase ID: 278797
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(nc(ncc1Cl)CC)C(=O)O
• Canonical SMILES: CCc1ncc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-2-5-9-3-4(8)6(10-5)7(11)12/h3H,2H2,1H3,(H,11,12)
• InChIKey: ZBPWKYUHOJPUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-ethylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-ethylpyrimidine-4-carboxylic acid
• Synonyms: 5-chloro-2-ethylpyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD20233520
• PubChem SID: 164334707
• PubChem CID: 54594996

CALCULATED PROPERTIES

• Acid pKa: 3.1613731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60808694
• LogD (pH = 7.4): -1.7791953
• Log P: 1.7270968
• Molar Refractivity: 43.6626 cm^3
• Polarizability: 16.539091 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%