1-(oxane-4-sulfonyl)piperidin-4-amine hydrochloride

• ChemBase ID: 276957
• Molecular Formular: C10H21ClN2O3S
• Molecular Mass: 284.80334
• Monoisotopic Mass: 284.09614122
• SMILES: S(=O)(=O)(N1CCC(CC1)N)C1CCOCC1.Cl
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)C1CCOCC1.Cl
• InChI: InChI=1S/C10H20N2O3S.ClH/c11-9-1-5-12(6-2-9)16(13,14)10-3-7-15-8-4-10;/h9-10H,1-8,11H2;1H
• InChIKey: OLAJLZQAMIURMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-4-sulfonyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(oxane-4-sulfonyl)piperidin-4-amine hydrochloride
• Synonyms: 1-(oxane-4-sulfonyl)piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD19686278
• PubChem SID: 164332867
• PubChem CID: 53605232

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6289134
• LogD (pH = 7.4): -4.0585895
• Log P: -1.611155
• Molar Refractivity: 61.9652 cm^3
• Polarizability: 25.2727 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): -1.774

Product Information

• Purity: 95%