2-amino-4-sulfinobutanoic acid

• ChemBase ID: 132189
• Molecular Formular: C4H9NO4S
• Molecular Mass: 167.18356
• Monoisotopic Mass: 167.02522877
• SMILES: C(CS(=O)O)C(C(=O)O)N
• Canonical SMILES: OS(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)
• InChIKey: PDNJLMZEGXHSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-sulfinobutanoic acid
• IUPAC Traditional name: homocysteine sulfinic acid
• Synonyms: D-Homocysteinesulfinic acid; L-Homocysteinesulfinic acid

Database IDs

• CAS Number: 2686-70-6; 33514-39-5
• MDL Number: MFCD00171284; MFCD00171681
• PubChem SID: 24895615; 24895604; 162226466
• PubChem CID: 161712

CALCULATED PROPERTIES

• Acid pKa: 1.3099848
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.4433546
• LogD (pH = 7.4): -6.6913815
• Log P: -3.7824342
• Molar Refractivity: 34.2711 cm^3
• Polarizability: 14.406673 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• 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

Product Information

• Purity: ≥98% (TLC)

DETAILS

Sigma Aldrich - H3899

Biochem/physiol Actions
Potent, fast-acting NMDA glutamate receptor agonist.

Sigma Aldrich - H4024

Biochem/physiol Actions
Neurotransmitter candidate