4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 263540
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: n1c(sc(c1Cl)C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)c1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C8H9ClN2O2S/c9-6-5(7(12)13)14-8(10-6)11-3-1-2-4-11/h1-4H2,(H,12,13)
• InChIKey: YJRIYDOSYHXLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD13188364
• PubChem SID: 164319450
• PubChem CID: 45792367

CALCULATED PROPERTIES

• Acid pKa: 3.947185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8841143
• LogD (pH = 7.4): -0.74420667
• Log P: 2.444374
• Molar Refractivity: 55.6157 cm^3
• Polarizability: 20.39365 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%