Basic information
- CAS
64603-90-3- Standard SMILES
O=C(O)C1=CCNCC1- InChIKey
KRVDMABBKYMBHG-UHFFFAOYSA-N- Molecular formula
- C6H9NO2
- Average molar mass
- 127.14 g/mol
- Monoisotopic mass
- 127.06332853
Overview
Isoguvacine is a tetrahydropyridine.
Names & identifiers
- Preferred name
- Isoguvacine
- IUPAC
- 1,2,3,6-tetrahydropyridine-4-carboxylic acid
- English name
- Isoguvacine hydrochloride
- Molecular formula
- C6H9NO2
- Molecular weight
- 127.14
Names & synonyms
isoguvacine64603-90-31,2,3,6-tetrahydropyridine-4-carboxylic acid1,2,3,6-Tetrahydro-4-pyridinecarboxylic acidYTF580771YDTXSID30214855RefChem:791873DTXCID601373461,2,3,6-Tetrahydro-pyridine-4-carboxylic acidMFCD013656994-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-CHEMBL39071
Show more names
1,2,3,6-TETRAHYDRO-4-PYRIDINECARBOXYLIC ACID HYDROCHLORIDEC13694ISOGUVACINE HCLIsoguvacine hydrochlIloperidone Impurity 66Isoguvacine hydrochlorideISOGUVACINE HYDROCHLORIDE ISO 9001：2015 REACH
1,2,3,6-Tetrahydropyridine-4-carboxylic Acid (Isoguvacine)UNII-YTF580771YAC1OEMUSSpectrum_001974Tocris-0235Lopac-G-002Spectrum3_001869Biomol-NT_000254
Database identifiers
- CAS
64603-90-3- PubChem CID
- 3765
- DTXSID
DTXSID30214855- ChEMBL
CHEMBL39071
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 220 °C · 220 °C
- Boiling point
- 280.8 · 280.8±35.0 °C(Predicted)
- Density
- 1.199 · 1.199±0.06 g/cm3(Predicted)
- RTECS
- 5908286 · US5908286
- storage temp.
- Store at RT
- solubility
- 2 O: · H2O: refrigerate if not used immediately.soluble
- form
- solid
- pka
- 1 · pK1:9.07 (25°C)
- color
- white
- Water Solubility
- Soluble in water
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 580771 Y · YTF580771Y
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationEndogenous compounds and drugs that bind to and activate GAMMA-AMINOBUTYRIC ACID receptors (RECEPTORS, GABA).
Applications
DescriptionThis base is isolated, together with Guvacine (q.v.) from the nuts of Areca catechu. It is optically inactive and yields crystalline salts: the hydrochloride, m.p. 231°C; aurich1oride, m.p. 198- 200°C and the p1atinich1oride, m.p. 235°C. The alkaloid is faintly acid to litmus and on methylation gives the N-methyl derivative which, on more vigorous methylation yields the dimethyl compound giving a crystalline platinichloride, m.p. 252°C. The above melting points suggest that the base may be mainly Arecaidine (q.v.) but on distillation with Zn dust, it yields products with the characteristic pyrrole reaction.
UsesA GABAA receptor agonist. Anticonvulsant; antiepileptic.
Suppliers23 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
Related reactions
13 records
Compound notes
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