5-chloro-2-methanesulfonylpyrimidine-4-carboxylic acid

• ChemBase ID: 253411
• Molecular Formular: C6H5ClN2O4S
• Molecular Mass: 236.6329
• Monoisotopic Mass: 235.96585533
• SMILES: c1(nc(C(=O)O)c(cn1)Cl)S(=O)(=O)C
• Canonical SMILES: OC(=O)c1nc(ncc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C6H5ClN2O4S/c1-14(12,13)6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
• InChIKey: WZUPWJVRWIVWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methanesulfonylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-methanesulfonylpyrimidine-4-carboxylic acid
• Synonyms: 5-chloro-2-(methylsulfonyl)pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 38275-34-2
• MDL Number: MFCD00507244
• PubChem SID: 164309321
• PubChem CID: 1241459

CALCULATED PROPERTIES

• Acid pKa: 3.0402036
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2094913
• LogD (pH = 7.4): -3.2533128
• Log P: 0.21630792
• Molar Refractivity: 48.3609 cm^3
• Polarizability: 19.154644 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.183

Product Information

• Purity: 95%