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3687-18-1 molecular structure
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3-aminopropane-1-sulfonic acid

ChemBase ID: 127718
Molecular Formular: C3H9NO3S
Molecular Mass: 139.17346
Monoisotopic Mass: 139.03031415
SMILES and InChIs

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

Cite this record

CBID:127718 http://www.chembase.cn/molecule-127718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
Acid pKa -0.9934414  H Acceptors
H Donor LogD (pH = 5.5) -2.554733 
LogD (pH = 7.4) -2.5553977  Log P -2.5547276 
Molar Refractivity 29.4705 cm3 Polarizability 12.529763 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>270°C (dec.) expand Show data source
293 - 295°C expand Show data source
293 °C (dec.)(lit.) expand Show data source
293 °C (decomposition) expand Show data source
Hydrophobicity(logP)
-3.595 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
R36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
S26 S36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
H2N(CH2)3SO3H expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - A76109 external link
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 external link
Important gaba mimetic agent. It evokes neurological responses similar to those elicited by g-aminobutyric acid.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Riv. Farmacol. Ter., 7, 155 (1976)
  • • Neuropharmacology, 17, 13 (1976)
  • • Br. J. Pharmacol., 59 373 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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