5-chloro-2-(ethylsulfanyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 35855
• Molecular Formular: C7H7ClN2O2S
• Molecular Mass: 218.66068
• Monoisotopic Mass: 217.99167615
• SMILES: c1(nc(ncc1Cl)SCC)C(=O)O
• Canonical SMILES: CCSc1nc(C(=O)O)c(cn1)Cl
• InChI: InChI=1S/C7H7ClN2O2S/c1-2-13-7-9-3-4(8)5(10-7)6(11)12/h3H,2H2,1H3,(H,11,12)
• InChIKey: QVLLQQCIXDDUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(ethylsulfanyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-(ethylsulfanyl)pyrimidine-4-carboxylic acid
• Synonyms: 5-Chloro-2-(ethylthio)pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00507248
• PubChem SID: 160999162
• PubChem CID: 1959248

CALCULATED PROPERTIES

• Acid pKa: 3.1042712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11314956
• LogD (pH = 7.4): -1.2041603
• Log P: 2.2572465
• Molar Refractivity: 51.914 cm^3
• Polarizability: 19.684597 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false