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

• ChemBase ID: 233684
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: N12C(C(=O)O)CSC1(CCC2=O)C
• Canonical SMILES: OC(=O)C1CSC2(N1C(=O)CC2)C
• InChI: InChI=1S/C8H11NO3S/c1-8-3-2-6(10)9(8)5(4-13-8)7(11)12/h5H,2-4H2,1H3,(H,11,12)
• InChIKey: LVAMAFDAANOMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7a-methyl-5-oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
• IUPAC Traditional name: 7a-methyl-5-oxo-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
• Synonyms: 7a-methyl-5-oxohexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD00553439
• PubChem SID: 164289594
• PubChem CID: 298324

CALCULATED PROPERTIES

• Acid pKa: 3.7017844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8083284
• LogD (pH = 7.4): -3.3159983
• Log P: -0.011244009
• Molar Refractivity: 48.1588 cm^3
• Polarizability: 18.904694 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.596

Product Information

• Purity: 95%