1-thia-4-azaspiro[4.5]decan-6-ol hydrochloride

• ChemBase ID: 51308
• Molecular Formular: C8H16ClNOS
• Molecular Mass: 209.73674
• Monoisotopic Mass: 209.06411282
• SMILES: C12(NCCS1)C(O)CCCC2.Cl
• Canonical SMILES: OC1CCCCC21NCCS2.Cl
• InChI: InChI=1S/C8H15NOS.ClH/c10-7-3-1-2-4-8(7)9-5-6-11-8;/h7,9-10H,1-6H2;1H
• InChIKey: QZWZUXHWFIANJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-thia-4-azaspiro[4.5]decan-6-ol hydrochloride
• IUPAC Traditional name: 1-thia-4-azaspiro[4.5]decan-6-ol hydrochloride
• Synonyms: 1-Thia-4-azaspiro[4.5]decan-6-ol hydrochloride

Database IDs

• MDL Number: MFCD16140323
• PubChem SID: 162056071
• PubChem CID: 50853207

CALCULATED PROPERTIES

• Acid pKa: 14.051356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6636904
• LogD (pH = 7.4): 0.021448635
• Log P: 1.1127152
• Molar Refractivity: 47.659 cm^3
• Polarizability: 19.222132 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 195 °C; 192-195°C

Safety Information

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

Product Information

• Purity: >95%