2-[4-oxo-2-(pyrrolidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 17501
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: C1(=NC(=O)C(S1)CC(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)CC1SC(=NC1=O)N1CCCC1
• InChI: InChI=1S/C9H12N2O3S/c12-7(13)5-6-8(14)10-9(15-6)11-3-1-2-4-11/h6H,1-5H2,(H,12,13)
• InChIKey: KIWYWSBEVWIDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-oxo-2-(pyrrolidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [4-oxo-2-(pyrrolidin-1-yl)-5H-1,3-thiazol-5-yl]acetic acid
• Synonyms: (4-oxo-2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)acetic acid; (4-Oxo-2-pyrrolidin-1-yl-4,5-dihydro-thiazol-5-yl)-acetic acid

Database IDs

• MDL Number: MFCD06660526
• PubChem SID: 160980808
• PubChem CID: 3162835

CALCULATED PROPERTIES

• Acid pKa: 2.6467488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5569627
• LogD (pH = 7.4): -5.777809
• Log P: 0.21229587
• Molar Refractivity: 55.6584 cm^3
• Polarizability: 21.503551 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.346

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%