12-(methanesulfonylsulfanyl)dodecan-1-amine hydrochloride

• ChemBase ID: 160071
• Molecular Formular: C13H30ClNO2S2
• Molecular Mass: 331.9658
• Monoisotopic Mass: 331.14064889
• SMILES: NCCCCCCCCCCCCSS(=O)(=O)C.Cl
• Canonical SMILES: NCCCCCCCCCCCCSS(=O)(=O)C.Cl
• InChI: InChI=1S/C13H29NO2S2.ClH/c1-18(15,16)17-13-11-9-7-5-3-2-4-6-8-10-12-14;/h2-14H2,1H3;1H
• InChIKey: IVFMIMTUMQDTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(methanesulfonylsulfanyl)dodecan-1-amine hydrochloride
• IUPAC Traditional name: 12-(methanesulfonylsulfanyl)dodecan-1-amine hydrochloride
• Synonyms: 12-Aminododecyl Methanethiosulfonate Hydrochloride

Database IDs

• CAS Number: 1246816-18-1
• PubChem SID: 162254206
• PubChem CID: 71313217

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22543092
• LogD (pH = 7.4): 0.64520746
• Log P: 3.2494192
• Molar Refractivity: 81.7805 cm^3
• Polarizability: 33.50294 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Light Pink Solid
• Melting Point: 136-139°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A608814

Reacts specifically and rapidly with thiols to form mixed disulfides.

REFERENCES

• Xu, M. & Akabus, M.H.: J. Biol. Chem., 268, 21505 (1993)
• Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
• Yang, N. et al.: Neuron, 16, 113 (1993)
• Kuner, T. et al.: Neuron, 17, 343 (1993)
• Mascia, M.P., et al.: PNAS, 97, 16, 9305 (2000)