2-[(2-aminoethyl)disulfanyl]ethan-1-amine sulfuric acid hydrate

• ChemBase ID: 150806
• Molecular Formular: C4H16N2O5S3
• Molecular Mass: 268.37524
• Monoisotopic Mass: 268.02213462
• SMILES: C(CSSCCN)N.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NCCSSCCN.O
• InChI: InChI=1S/C4H12N2S2.H2O4S.H2O/c5-1-3-7-8-4-2-6;1-5(2,3)4;/h1-6H2;(H2,1,2,3,4);1H2
• InChIKey: AARGHWGZRNMDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)disulfanyl]ethan-1-amine sulfuric acid hydrate
• IUPAC Traditional name: cystamine sulfuric acid hydrate
• Synonyms: Cystamine sulfate hydrate; 胱胺硫酸盐 水合物

Database IDs

• CAS Number: 342385-53-9
• MDL Number: MFCD00799507
• PubChem SID: 162244966; 24870405
• PubChem CID: 16213111

CALCULATED PROPERTIES

• 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
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.7485113
• LogD (pH = 7.4): -5.050597

PROPERTIES

Physical Property

• Melting Point: 278 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: S2(CH2CH2NH2)2·H2SO4·xH2O

DETAILS

Sigma Aldrich - 467383

Packaging
25 g in poly bottle