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

• ChemBase ID: 53784
• Molecular Formular: C9H15NO2S
• Molecular Mass: 201.2859
• Monoisotopic Mass: 201.08234973
• SMILES: N1C(C(=O)O)CSC21CCCCC2
• Canonical SMILES: OC(=O)C1CSC2(N1)CCCCC2
• InChI: InChI=1S/C9H15NO2S/c11-8(12)7-6-13-9(10-7)4-2-1-3-5-9/h7,10H,1-6H2,(H,11,12)
• InChIKey: HEUZVMPNXULHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00553455
• PubChem SID: 162058547
• PubChem CID: 308098

CALCULATED PROPERTIES

• Acid pKa: 3.155137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.79254526
• LogD (pH = 7.4): -0.8964691
• Log P: -0.7947787
• Molar Refractivity: 52.2378 cm^3
• Polarizability: 20.97464 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177-179°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%