2-(2-aminopyridin-3-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 36166
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: C1(NC(C(S1)(C)C)C(=O)O)c1c(nccc1)N
• Canonical SMILES: OC(=O)C1NC(SC1(C)C)c1cccnc1N
• InChI: InChI=1S/C11H15N3O2S/c1-11(2)7(10(15)16)14-9(17-11)6-4-3-5-13-8(6)12/h3-5,7,9,14H,1-2H3,(H2,12,13)(H,15,16)
• InChIKey: XBVPIFRZBQGDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyridin-3-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-aminopyridin-3-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(2-Aminopyridin-3-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12027514
• PubChem SID: 160999473
• PubChem CID: 25219899

CALCULATED PROPERTIES

• Acid pKa: 2.7585838
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3388743
• LogD (pH = 7.4): -1.9940526
• Log P: -1.3251786
• Molar Refractivity: 67.1298 cm^3
• Polarizability: 26.01812 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false