3-aminopropane-1-sulfonic acid hydrate sodium

• ChemBase ID: 132892
• Molecular Formular: C3H11NNaO4S
• Molecular Mass: 180.17851
• Monoisotopic Mass: 180.03064812
• SMILES: C(CN)CS(=O)(=O)O.O.[Na]
• Canonical SMILES: NCCCS(=O)(=O)O.O.[Na]
• InChI: InChI=1S/C3H9NO3S.Na.H2O/c4-2-1-3-8(5,6)7;;/h1-4H2,(H,5,6,7);;1H2
• InChIKey: DTXYMFIBGRVWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopropane-1-sulfonic acid hydrate sodium
• IUPAC Traditional name: homotaurine hydrate sodium
• Synonyms: 3-Amino-1-propanesulfonic acid sodium salt; 3-氨基-1-丙磺酸 钠盐

Database IDs

• CAS Number: 81028-90-2
• MDL Number: MFCD00064431
• PubChem SID: 24278215; 162227169
• PubChem CID: 16218904

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

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: 2-8°C

Pharmacology Properties

• Gene Information: human ... GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA4(2557), GABRA5(2558), GABRA6(2559), GABRB1(2560), GABRB2(2561), GABRB3(2562)

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - A4147

Biochem/physiol Actions
GABAA receptor agonist.