2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 13964
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: C1(c2ccncc2)NC(CS1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccncc1
• InChI: InChI=1S/C9H10N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-4,7-8,11H,5H2,(H,12,13)
• InChIKey: IYYUJCKJSSPXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-Pyridin-4-yl-thiazolidine-4-carboxylic acid; 2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01067254
• PubChem SID: 160977271
• PubChem CID: 99985

CALCULATED PROPERTIES

• Acid pKa: 2.35034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8207116
• LogD (pH = 7.4): -2.5200353
• Log P: -1.8041317
• Molar Refractivity: 53.1145 cm^3
• Polarizability: 21.192402 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.882

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%