3-oxo-1-thia-4-azaspiro[4.5]decane-6-carboxylic acid

• ChemBase ID: 51525
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: C12(NC(=O)CS1)C(C(=O)O)CCCC2
• Canonical SMILES: O=C1CSC2(N1)CCCCC2C(=O)O
• InChI: InChI=1S/C9H13NO3S/c11-7-5-14-9(10-7)4-2-1-3-6(9)8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)
• InChIKey: ASISADDHKCNKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-1-thia-4-azaspiro[4.5]decane-6-carboxylic acid
• IUPAC Traditional name: 3-oxo-1-thia-4-azaspiro[4.5]decane-6-carboxylic acid
• Synonyms: 3-Oxo-1-thia-4-azaspiro[4.5]decane-6-carboxylic acid

Database IDs

• MDL Number: MFCD16622767
• PubChem SID: 162056288
• PubChem CID: 51072001

CALCULATED PROPERTIES

• Acid pKa: 4.1955876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5491202
• LogD (pH = 7.4): -2.2627428
• Log P: 0.77374256
• Molar Refractivity: 52.4069 cm^3
• Polarizability: 20.728943 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C; 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%