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68547-97-7 molecular structure
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1,2,3,6-tetrahydropyridine-4-carboxylic acid hydrochloride

ChemBase ID: 14027
Molecular Formular: C6H10ClNO2
Molecular Mass: 163.6021
Monoisotopic Mass: 163.04000625
SMILES and InChIs

SMILES:
C1(=CCNCC1)C(=O)O.Cl
Canonical SMILES:
OC(=O)C1=CCNCC1.Cl
InChI:
InChI=1S/C6H9NO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h1,7H,2-4H2,(H,8,9);1H
InChIKey:
SUWREQRNTXCCBL-UHFFFAOYSA-N

Cite this record

CBID:14027 http://www.chembase.cn/molecule-14027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,6-tetrahydropyridine-4-carboxylic acid hydrochloride
IUPAC Traditional name
isoguvacine hydrochloride
Synonyms
1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid hydrochloride
Isoguvacine hydrochloride
1,2,5,6,-Tetrahydroisonicotinic acid Hydrochloride
ISOGUVACINE
1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid hydrochloride
Iso Guvacine Hydrochloride
CAS Number
68547-97-7
64603-90-3
MDL Number
MFCD00055192
PubChem SID
24278160
160977334
PubChem CID
155107

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3438463  H Acceptors
H Donor LogD (pH = 5.5) -2.608818 
LogD (pH = 7.4) -2.5859718  Log P -2.5858214 
Molar Refractivity 33.7972 cm3 Polarizability 12.87252 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble (refrigerate if not used immediately.) expand Show data source
methanol: slightly soluble expand Show data source
neutral and acidic solutions: stable (in basic solutions the free amine can oxidize easily) expand Show data source
Apperance
white solid expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false 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
Gene Information
human ... GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA4(2557), GABRA5(2558), GABRA6(2559), GABRB1(2560), GABRB2(2561), GABRB3(2562) expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02153685 external link
Hydrochloride
GABA agonist
Sigma Aldrich - G002 external link
Biochem/physiol Actions
GABAA receptor agonist.
Toronto Research Chemicals - I819560 external link
A GABAA receptor agonist. Anticonvulsant; antiepileptic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Falch, E., et al.: J. Med. Chem., 24, 285 (1981)
  • • Kennedy, H., et al.: J. Biol. Chem., 274, 13281 (1981)
  • • Bain, J., et al.: Biochem. J., 408, 297 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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