ethyl 1-thia-4-azaspiro[4.5]decane-6-carboxylate hydrochloride

• ChemBase ID: 51212
• Molecular Formular: C11H20ClNO2S
• Molecular Mass: 265.8
• Monoisotopic Mass: 265.09032757
• SMILES: C12(C(C(=O)OCC)CCCC2)NCCS1.Cl
• Canonical SMILES: CCOC(=O)C1CCCCC21NCCS2.Cl
• InChI: InChI=1S/C11H19NO2S.ClH/c1-2-14-10(13)9-5-3-4-6-11(9)12-7-8-15-11;/h9,12H,2-8H2,1H3;1H
• InChIKey: QRBRXLYGCLXWSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-thia-4-azaspiro[4.5]decane-6-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1-thia-4-azaspiro[4.5]decane-6-carboxylate hydrochloride
• Synonyms: Ethyl 1-thia-4-azaspiro[4.5]decane-6-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16140287
• PubChem SID: 162055975
• PubChem CID: 50853185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3904557
• LogD (pH = 7.4): 1.3435413
• Log P: 2.0689728
• Molar Refractivity: 61.9011 cm^3
• Polarizability: 24.89693 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C

Safety Information

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

Product Information

• Purity: >95%