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

• ChemBase ID: 274289
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: N1C(C(=O)O)CSC1c1ncccc1
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccccn1
• InChI: InChI=1S/C9H10N2O2S/c12-9(13)7-5-14-8(11-7)6-3-1-2-4-10-6/h1-4,7-8,11H,5H2,(H,12,13)
• InChIKey: FRABGDHEKOTVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09949861
• PubChem SID: 164330199
• PubChem CID: 3020041

CALCULATED PROPERTIES

• Acid pKa: 2.0934498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3408383
• LogD (pH = 7.4): -2.4888268
• Log P: -1.1606336
• Molar Refractivity: 52.6674 cm^3
• Polarizability: 21.194357 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

Product Information

• Purity: 95%