5-chloro-2-methylpyrimidine-4-carboxylic acid

• ChemBase ID: 278010
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(nc(ncc1Cl)C)C(=O)O
• Canonical SMILES: Cc1ncc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-3-8-2-4(7)5(9-3)6(10)11/h2H,1H3,(H,10,11)
• InChIKey: WKVFRUIYIXKKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-methylpyrimidine-4-carboxylic acid
• Synonyms: 5-chloro-2-methyl-4-pyrimidinecarboxylic acid; 5-chloro-2-methylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 74840-47-4
• MDL Number: MFCD00223741
• PubChem SID: 164333920
• PubChem CID: 676421

CALCULATED PROPERTIES

• Acid pKa: 3.1727633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2553442
• LogD (pH = 7.4): -2.4278343
• Log P: 1.0781268
• Molar Refractivity: 39.0357 cm^3
• Polarizability: 14.729602 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.728

Product Information

• Purity: 95%; 95+%