4-methanesulfonyl-2,2-dimethylbutan-1-amine hydrochloride

• ChemBase ID: 277538
• Molecular Formular: C7H18ClNO2S
• Molecular Mass: 215.74132
• Monoisotopic Mass: 215.0746775
• SMILES: S(=O)(=O)(CCC(CN)(C)C)C.Cl
• Canonical SMILES: NCC(CCS(=O)(=O)C)(C)C.Cl
• InChI: InChI=1S/C7H17NO2S.ClH/c1-7(2,6-8)4-5-11(3,9)10;/h4-6,8H2,1-3H3;1H
• InChIKey: OOVAZOVEJMSJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2,2-dimethylbutan-1-amine hydrochloride
• IUPAC Traditional name: 4-methanesulfonyl-2,2-dimethylbutan-1-amine hydrochloride
• Synonyms: 4-methanesulfonyl-2,2-dimethylbutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19982381
• PubChem SID: 164333448
• PubChem CID: 53621873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6160235
• LogD (pH = 7.4): -2.698668
• Log P: -0.6254702
• Molar Refractivity: 46.7795 cm^3
• Polarizability: 19.331762 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -1.0

Product Information

• Purity: 95%