tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate hydrochloride

• ChemBase ID: 51012
• Molecular Formular: C12H23ClN2O2S
• Molecular Mass: 294.84122
• Monoisotopic Mass: 294.11687667
• SMILES: C(=O)(N1CCC2(CC1)NCCS2)OC(C)(C)C.Cl
• Canonical SMILES: O=C(N1CCC2(CC1)NCCS2)OC(C)(C)C.Cl
• InChI: InChI=1S/C12H22N2O2S.ClH/c1-11(2,3)16-10(15)14-7-4-12(5-8-14)13-6-9-17-12;/h13H,4-9H2,1-3H3;1H
• InChIKey: NUAIZOPMIMKPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate hydrochloride
• Synonyms: tert-Butyl 1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD14584832
• PubChem SID: 162055775
• PubChem CID: 50853144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96022266
• LogD (pH = 7.4): 0.6390489
• Log P: 1.9646878
• Molar Refractivity: 69.4972 cm^3
• Polarizability: 27.87901 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

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

Product Information

• Purity: >95%