3-aminopropane-1-sulfonic acid

• ChemBase ID: 127718
• Molecular Formular: C3H9NO3S
• Molecular Mass: 139.17346
• Monoisotopic Mass: 139.03031415
• SMILES: O=S(=O)(O)CCCN
• Canonical SMILES: NCCCS(=O)(=O)O
• InChI: InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
• InChIKey: SNKZJIOFVMKAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopropane-1-sulfonic acid
• IUPAC Traditional name: homotaurine
• Synonyms: 3-aminopropane-1-sulfonic acid; Tramiprosat; Alzhemed; 3aps; Homotaurine; Homotaurine; Tramiprosate; 3-Amino-1-propanesulfonic acid; 3-Amino-1-propanesulfonic Acid; 3-Aminopropiosulfonic Acid; 3-Sulfopropylamine; NC 758; NSC 77071; 3-氨基丙烷磺酸; 高牛磺酸; 3-氨基-1-丙磺酸

Database IDs

• CAS Number: 3687-18-1
• EC Number: 222-977-4
• MDL Number: MFCD00008225
• PubChem SID: 162222036; 24891257
• PubChem CID: 1646
• CHEMBL: 149082
• Chemspider ID: 1584
• KEGG ID: D06202
• Wikipedia Title: Homotaurine

CALCULATED PROPERTIES

• Acid pKa: -0.9934414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.554733
• LogD (pH = 7.4): -2.5553977
• Log P: -2.5547276
• Molar Refractivity: 29.4705 cm^3
• Polarizability: 12.529763 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >270°C (dec.); 293 - 295°C; 293 °C (dec.)(lit.); 293 °C (decomposition)
• Hydrophobicity(logP): -3.595

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; S26 S36
• 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

Product Information

• Purity: 95%; 97%
• Linear Formula: H2N(CH2)3SO3H

DETAILS

Sigma Aldrich - A76109

Packaging
1, 5 g in glass bottle
Application
Important gabamimetic agent-evokes neurological responses similar to those elicited by γ-aminobutyric acid (GABA).1,2,3,4
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A76109.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - H656200

Important gaba mimetic agent. It evokes neurological responses similar to those elicited by g-aminobutyric acid.

REFERENCES

• Riv. Farmacol. Ter., 7, 155 (1976)
• Neuropharmacology, 17, 13 (1976)
• Br. J. Pharmacol., 59 373 (1977)