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59556-17-1 molecular structure
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5-aminocyclohexa-1,3-diene-1-carboxylic acid hydrochloride

ChemBase ID: 105112
Molecular Formular: C7H10ClNO2
Molecular Mass: 175.6128
Monoisotopic Mass: 175.04000625
SMILES and InChIs

SMILES:
Cl.NC1CC(=CC=C1)C(=O)O
Canonical SMILES:
NC1C=CC=C(C1)C(=O)O.Cl
InChI:
InChI=1S/C7H9NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-3,6H,4,8H2,(H,9,10);1H
InChIKey:
OBZFLUDUSNCZKL-UHFFFAOYSA-N

Cite this record

CBID:105112 http://www.chembase.cn/molecule-105112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-aminocyclohexa-1,3-diene-1-carboxylic acid hydrochloride
IUPAC Traditional name
gabaculine hydrochloride
Synonyms
3-Amino-2,3-dihydrobenzoic Acid
D,L-Gabaculine, Hydrochloride
5-Amino-1,3-cyclohexadiene-1-carboxylic acid hydrochloride
Gabaculine hydrochloride
3-Amino-2,3-dihydrobenzoic acid hydrochloride
Gabaculine HCl
(±)-3-AMINO-2,3-DIHYDROBENZOIC ACID HYDROCHLORIDE
5-氨基-1,3-环己二烯-1-羧酸 盐酸盐
格巴库林 盐酸盐
3-氨基-2,3-二氢苯甲酸 盐酸盐
CAS Number
59556-17-1
EC Number
261-802-6
MDL Number
MFCD00036983
Beilstein Number
4552667
PubChem SID
162092255
24846106
24278213
PubChem CID
198382

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.39541  H Acceptors
H Donor LogD (pH = 5.5) -2.2484846 
LogD (pH = 7.4) -2.2231877  Log P -2.222838 
Molar Refractivity 39.0114 cm3 Polarizability 14.458704 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
198-200°C expand Show data source
203 °C (dec.)(lit.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
2-8°C, Desiccate expand Show data source
RTECS
GU4775000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... GABRG1(2565), GABRG2(2566), GABRG3(2567) expand Show data source
Purity
≥98% expand Show data source
≥98.0% (calc. based on dry substance, T) expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Impurities
~5% water expand Show data source
Empirical Formula (Hill Notation)
C7H9NO2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02158857 external link
Hydrochloride
An irreversible potent inhibitor of
γ-aminobutyric acid transaminase.
Sigma Aldrich - A3539 external link
Biochem/physiol Actions
γ-氨基丁酸转氨酶抑制剂。GABA 的构型限制类似物。
包装
50, 250 mg in poly bottle
Sigma Aldrich - 359637 external link
Biochem/physiol Actions
Inhibitor of γ-aminobutyric acid transaminase. Conformationally constrained analog of GABA.
Sigma Aldrich - 07710 external link
Biochem/physiol Actions
Inhibitor of γ-aminobutyric acid transaminase. Conformationally constrained analog of GABA.
Other Notes
Irreversible inhibitor of bacterial pyridoxal phosphate linked γ-aminobutyric acid/α-ketoglutaric acid transaminase and substrate for γ-aminobutyric acid transaminase1
Toronto Research Chemicals - G111000 external link
An irreversible inhibitor of mouse brain α-aminobutyric acid (GABA)-α-ketoglutarate transaminase.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Metcalf, B.W., Biochem. Pharmacol. , 28 : 1705, (1979).
  • • Loscher, W., Naunyn-Schmiedeberg's Arch. Pharmacol. , 315 : 119, (1980).
  • • Loescher, W., et al.: J. Neurochem., 36, 1521 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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