5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 90954
• Molecular Formular: C8H8N2O3S
• Molecular Mass: 212.22572
• Monoisotopic Mass: 212.02556313
• SMILES: n1c(N2C(=O)CC(C2)C(=O)O)scc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1nccs1
• InChI: InChI=1S/C8H8N2O3S/c11-6-3-5(7(12)13)4-10(6)8-9-1-2-14-8/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: DCYJXQAGAJYLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid 97%; 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 914637-54-0
• MDL Number: MFCD07364777
• PubChem SID: 162077658
• PubChem CID: 4777977

CALCULATED PROPERTIES

• Acid pKa: 3.7061644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.769417
• LogD (pH = 7.4): -3.2793777
• Log P: 0.023719974
• Molar Refractivity: 47.6998 cm^3
• Polarizability: 18.512896 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.065

Product Information

• Purity: 95%; 95+%