sodium hydrogen [(2-aminoethyl)sulfanyl]phosphonate

• ChemBase ID: 130733
• Molecular Formular: C2H7NNaO3PS
• Molecular Mass: 179.110411
• Monoisotopic Mass: 178.978195
• SMILES: C(CSP(=O)(O)[O-])N.[Na+]
• Canonical SMILES: [O-]P(=O)(SCCN)O.[Na+]
• InChI: InChI=1S/C2H8NO3PS.Na/c3-1-2-8-7(4,5)6;/h1-3H2,(H2,4,5,6);/q;+1/p-1
• InChIKey: VZEGNYNPDZDIRW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrogen [(2-aminoethyl)sulfanyl]phosphonate
• IUPAC Traditional name: sodium hydrogen (2-aminoethyl)sulfanylphosphonate
• Synonyms: Cysteamine S-phosphate sodium salt; S-(2-氨基乙基)硫代磷酸盐 单钠盐; 半胱胺S-磷酸盐 钠盐

Database IDs

• CAS Number: 3724-89-8
• EC Number: 223-079-5
• MDL Number: MFCD00038474
• PubChem SID: 24893059; 162225011
• PubChem CID: 23664253

CALCULATED PROPERTIES

• Acid pKa: 2.0519452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.202093
• LogD (pH = 7.4): -2.845599
• Log P: -2.187846
• Molar Refractivity: 32.5716 cm^3
• Polarizability: 13.274313 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

• RTECS: TE6483500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: H2NCH2CH2SP(O)(OH)ONa

DETAILS

Sigma Aldrich - 277800

Packaging
50 mg in glass bottle