2-amino-3-sulfanylpropanoic acid hydrate hydrochloride

• ChemBase ID: 155335
• Molecular Formular: C3H10ClNO3S
• Molecular Mass: 175.6344
• Monoisotopic Mass: 175.00699187
• SMILES: C(C(C(=O)O)N)S.O.Cl
• Canonical SMILES: NC(C(=O)O)CS.O.Cl
• InChI: InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2
• InChIKey: QIJRTFXNRTXDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-sulfanylpropanoic acid hydrate hydrochloride
• IUPAC Traditional name: cysteine hydrate hydrochloride
• Synonyms: DL-Cysteine hydrochloride hydrate; DL-半胱氨酸 盐酸盐 水合物

Database IDs

• CAS Number: 96998-61-7
• MDL Number: MFCD00151030
• PubChem SID: 24893035; 162249473
• PubChem CID: 12219647

CALCULATED PROPERTIES

• Acid pKa: 2.3459952
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7920592
• LogD (pH = 7.4): -2.8006835
• Log P: -2.7921333
• Molar Refractivity: 28.2236 cm^3
• Polarizability: 11.415023 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• 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
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥98% (TLC)
• Linear Formula: HSCH2CH(NH2)COOH · HCl

DETAILS

Sigma Aldrich - C8256

Biochem/physiol Actions
NMDA glutamatergic receptor agonist that is also an agonist at AMPA glutamatergic receptors at high concentration.