5-oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylic acid

• ChemBase ID: 236353
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: C12(N(C(=O)CC2)CCS1)C(=O)O
• Canonical SMILES: O=C1CCC2(N1CCS2)C(=O)O
• InChI: InChI=1S/C7H9NO3S/c9-5-1-2-7(6(10)11)8(5)3-4-12-7/h1-4H2,(H,10,11)
• InChIKey: KUQNZOVOMLCCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylic acid
• IUPAC Traditional name: 5-oxo-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylic acid
• Synonyms: 5-oxotetrahydropyrrolo[2,1-b][1,3]thiazole-7a(5H)-carboxylic acid

Database IDs

• MDL Number: MFCD06342750
• PubChem SID: 164292263
• PubChem CID: 3736382

CALCULATED PROPERTIES

• Acid pKa: 3.3780177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0411592
• LogD (pH = 7.4): -3.3409457
• Log P: 0.06742238
• Molar Refractivity: 43.6495 cm^3
• Polarizability: 17.08979 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.165

Product Information

• Purity: 95%