2-{1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonyl}ethan-1-amine hydrochloride

• ChemBase ID: 258333
• Molecular Formular: C9H19ClN2O4S
• Molecular Mass: 286.77616
• Monoisotopic Mass: 286.07540578
• SMILES: S(=O)(=O)(N1CCC2(CC1)OCCO2)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)N1CCC2(CC1)OCCO2.Cl
• InChI: InChI=1S/C9H18N2O4S.ClH/c10-3-8-16(12,13)11-4-1-9(2-5-11)14-6-7-15-9;/h1-8,10H2;1H
• InChIKey: LBAVVRVUUKNLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonyl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-{1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonyl}ethanamine hydrochloride
• Synonyms: 2-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11839773
• PubChem SID: 164314243
• PubChem CID: 42961324

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7577755
• LogD (pH = 7.4): -2.151228
• Log P: -1.0689015
• Molar Refractivity: 57.8317 cm^3
• Polarizability: 24.186752 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -1.058

Product Information

• Purity: 95%