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

• ChemBase ID: 14334
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: c1(c2c(ccc1)cccc2)C1NC(CS1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)c1cccc2c1cccc2
• InChI: InChI=1S/C14H13NO2S/c16-14(17)12-8-18-13(15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-13,15H,8H2,(H,16,17)
• InChIKey: WSGHWUWDWJRTFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00441800
• PubChem SID: 160977641
• PubChem CID: 3141767

CALCULATED PROPERTIES

• Acid pKa: 3.2107368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46900582
• LogD (pH = 7.4): 0.037220493
• Log P: 0.472108
• Molar Refractivity: 71.7216 cm^3
• Polarizability: 29.583725 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