2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 50912
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: c1(N2C(=O)CCC2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)N1CCCC1=O
• InChI: InChI=1S/C9H10N2O3S/c12-7-2-1-3-11(7)9-10-6(5-15-9)4-8(13)14/h5H,1-4H2,(H,13,14)
• InChIKey: ALIZCAWAWGTRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07329997
• PubChem SID: 162055675
• PubChem CID: 4962814

CALCULATED PROPERTIES

• Acid pKa: 3.7943163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0390826
• LogD (pH = 7.4): -2.5963466
• Log P: 0.6686666
• Molar Refractivity: 52.5495 cm^3
• Polarizability: 20.321352 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120°C
• Hydrophobicity(logP): 0.203

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%