(2R)-2-amino-3-sulfinopropanoic acid hydrate

• ChemBase ID: 93016
• Molecular Formular: C3H9NO5S
• Molecular Mass: 171.17226
• Monoisotopic Mass: 171.02014339
• SMILES: S(=O)(C[C@@H](C(=O)O)N)O.O
• Canonical SMILES: OS(=O)C[C@@H](C(=O)O)N.O
• InChI: InChI=1S/C3H7NO4S.H2O/c4-2(3(5)6)1-9(7)8;/h2H,1,4H2,(H,5,6)(H,7,8);1H2/t2-;/m0./s1
• InChIKey: YQIXTMZYGQXTCZ-DKWTVANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-sulfinopropanoic acid hydrate
• IUPAC Traditional name: 3-sulfino-L-alanine hydrate
• Synonyms: L-Cysteinesulphinic acid monohydrate; 3-sulfino-L-alanine; L-Cysteinesulfinic acid monohydrate; 3-Sulfino-L-alanine Monohydrate; L-Cysteinesulfinic Acid, Monohydrate; 3-亚磺基-L-丙氨酸; L-半胱亚磺酸 一水合物

Database IDs

• CAS Number: 207121-48-0
• EC Number: 214-228-5
• MDL Number: MFCD00150732
• PubChem SID: 162079714; 24856411
• PubChem CID: 16211766

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

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: >150°C dec.; 163 °C (dec.)(lit.); 163°C
• Optical Rotation: [α]25/D +24°, c = 1 in 1 M HCl

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant/Store at 2-8°C
• 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: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: HO2SCH2CH(NH2)CO2H·H2O

DETAILS

Apollo Scientific Ltd - OR9977T

A putative excitatory amino acid neurotransmitter.

Sigma Aldrich - 270881

Packaging
1 g in glass bottle
250 mg in glass bottle

Toronto Research Chemicals - C997750

An amino acid derivative with neuropathological interest; Putative excitatory amino acid neurotransmitter.

REFERENCES

• Griffiths, R., Prog. Neurobiol., 35, 313 (1990)