2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 280831
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: [N+](=O)(c1ccc(C2NC(C(=O)O)CS2)cc1)[O-]
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-1-3-7(4-2-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14)
• InChIKey: WHEHQPOUIXMETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00666983
• PubChem SID: 180666362
• PubChem CID: 2829675

CALCULATED PROPERTIES

• Acid pKa: 2.0166426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.73863614
• LogD (pH = 7.4): -1.4996729
• Log P: -0.6933129
• Molar Refractivity: 62.5961 cm^3
• Polarizability: 24.022982 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.642

Product Information

• Purity: 95%