2-amino-3-sulfinopropanoic acid

• ChemBase ID: 133456
• Molecular Formular: C3H7NO4S
• Molecular Mass: 153.15698
• Monoisotopic Mass: 153.00957871
• SMILES: C(C(C(=O)O)N)S(=O)O
• Canonical SMILES: OS(=O)CC(C(=O)O)N
• InChI: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)
• InChIKey: ADVPTQAUNPRNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-sulfinopropanoic acid
• IUPAC Traditional name: cysteine sulfinic acid
• Synonyms: L-Cysteinesulfinic acid monohydrate; L-半胱亚磺酸 一水合物

Database IDs

• CAS Number: 207121-48-0
• MDL Number: MFCD00044889
• PubChem SID: 24278312; 162227733
• PubChem CID: 109

CALCULATED PROPERTIES

• Acid pKa: 1.1165371
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.5551906
• LogD (pH = 7.4): -6.749358
• Log P: -3.8297133
• Molar Refractivity: 28.9921 cm^3
• Polarizability: 12.610308 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - C4418

Biochem/physiol Actions
Putative excitatory amino acid neurotransmitter
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C4418.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C4418.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.