2-[(2-aminoethyl)disulfanyl]ethan-1-amine hydrochloride

• ChemBase ID: 265927
• Molecular Formular: C4H13ClN2S2
• Molecular Mass: 188.74242
• Monoisotopic Mass: 188.02086811
• SMILES: S(SCCN)CCN.Cl
• Canonical SMILES: NCCSSCCN.Cl
• InChI: InChI=1S/C4H12N2S2.ClH/c5-1-3-7-8-4-2-6;/h1-6H2;1H
• InChIKey: NULDEVQACXJZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)disulfanyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: cystamine hydrochloride
• Synonyms: 2-[(2-aminoethyl)disulfanyl]ethan-1-amine hydrochloride

Database IDs

• CAS Number: 56-17-7
• MDL Number: MFCD06804621
• PubChem SID: 164321837
• PubChem CID: 167628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.7485113
• LogD (pH = 7.4): -5.050597
• Log P: -0.75276333
• Molar Refractivity: 43.212 cm^3
• Polarizability: 17.318829 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.174

Product Information

• Purity: 95%
• Salt Data: HCl