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

• ChemBase ID: 204191
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: N1[C@H](C(=O)O)CS[C@@H]1c1cnccc1
• Canonical SMILES: OC(=O)[C@@H]1CS[C@@H](N1)c1cccnc1
• InChI: InChI=1S/C9H10N2O2S/c12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6/h1-4,7-8,11H,5H2,(H,12,13)/t7-,8+/m0/s1
• InChIKey: FSNGLHIMQHWTNF-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260101
• PubChem CID: 793213

CALCULATED PROPERTIES

• Acid pKa: 2.3587413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7974762
• LogD (pH = 7.4): -2.5519848
• Log P: -1.7756925
• Molar Refractivity: 53.1145 cm^3
• Polarizability: 21.192745 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (~1:1)
• Classification: Derivatives & analogs of Natural Compounds