Basic information
- CAS
68547-97-7- Standard SMILES
Cl.O=C(O)C1=CCNCC1- InChIKey
SUWREQRNTXCCBL-UHFFFAOYSA-N- Molecular formula
- C6H10ClNO2
- Average molar mass
- 163.6 g/mol
- Monoisotopic mass
- 163.0400063
Names & identifiers
- Preferred name
- Isoguvacine Hydrochloride
- IUPAC
- 1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrochloride
- English name
- 1,2,3,6-tetrahydro-4-pyridinecarboxylic acid hydrochloride
- Molecular formula
- C6H9NO2HCl
- Molecular weight
- 0
Names & synonyms
ISOGUVACINE HYDROCHLORIDE1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrochlorideRefChem:52663068547-97-71,2,3,6-Tetrahydro-4-pyridinecarboxylic acid hydrochlorideIso Guvacine HydrochlorideIsoguvacine (hydrochloride)1,2,3,6-tetrahydropyridine-4-carboxylic acid hydrochlorideMFCD00055192Isoguvacine HCl1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid hydrochloride4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-, hydrochloride
Show more names
IsoguvacineHydrochloride>Isoguvacine hydrochloride, 97%minIloperidone Impurity 66 HydrochlorideIsoguvacine hydrochloride, 10 mM in DMSO6-tetrahydro-4-pyridinecarboxylic acid hydrochlorideγ-Aminobutyric acid Receptor,Isoguvacine,GABA Receptor,Gamma-aminobutyric acid Receptor,Isoguvacine hydrochloride,inhibit,Inhibitor
SPECTRUM15021291,2,3,6-TETRAHYDRO-4-PYRIDINECARBOXYLIC ACID HCLCCG-221865NCGC00261246-01SR-01000075611Isoguvacine middot HCl1,2,3,6-tetrahydro-4-pyridinecarboxylicacidhydrochlorideMLS000859962
Database identifiers
- CAS
68547-97-7- PubChem CID
- 155107
- DTXSID
DTXSID00218663- ChEMBL
CHEMBL540303- EC Number
- 806-955-7
Properties
Computed structural properties
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
Solubility>24.5 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section128.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 280 °C · 280 °C(dec.)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- 2 O: · H2O: soluble (refrigerate if not used immediately.)
- form
- solid
- color
- white
- Water Solubility
- Soluble in water (100mM)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- Hazard Codes
- Xi
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (66.7%)
Safety data
- wgk
- 3
- hs_code
- 2933.99.8290
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationEndogenous compounds and drugs that bind to and activate GAMMA-AMINOBUTYRIC ACID receptors (RECEPTORS, GABA).
Applications
UsesA GABAA receptor agonist. Anticonvulsant; antiepileptic.
Suppliers67 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Related reactions
3 records
Compound notes
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