(4R)-2-(2,5-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 59580
• Molecular Formular: C10H9F2NO2S
• Molecular Mass: 245.2457664
• Monoisotopic Mass: 245.03220597
• SMILES: C1(N[C@H](C(=O)O)CS1)c1c(ccc(c1)F)F
• Canonical SMILES: OC(=O)[C@@H]1CSC(N1)c1cc(F)ccc1F
• InChI: InChI=1S/C10H9F2NO2S/c11-5-1-2-7(12)6(3-5)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)/t8-,9?/m0/s1
• InChIKey: MYTWAZGPELUBSV-IENPIDJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-(2,5-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-2-(2,5-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4R)-2-(2,5-difluorophenyl)thiazolidine-4-carboxylic acid; (4R)-2-(2,5-Difluorophenyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09859167
• PubChem SID: 162064343
• PubChem CID: 17571627

CALCULATED PROPERTIES

• Acid pKa: 2.3322976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24056666
• LogD (pH = 7.4): -1.256342
• Log P: -0.098895825
• Molar Refractivity: 55.7042 cm^3
• Polarizability: 21.572994 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false