Basic information
- CAS
57659-38-8- Standard SMILES
C#CC(N)CCC(=O)O- InChIKey
BJNIHWSOVCDBHS-UHFFFAOYSA-N- Molecular formula
- C6H9NO2
- Average molar mass
- 127.14 g/mol
- Monoisotopic mass
- 127.06332853
Overview
structure
Names & identifiers
- Preferred name
- 4-Amino-5-hexynoic acid
- IUPAC
- 4-aminohex-5-ynoic acid
- English name
- GAMMA-ACETYLENIC GABA
- Molecular formula
- C6H9NO2
- Molecular weight
- 127.14
Names & synonyms
gamma-Acetylenic gaba4-Aminohex-5-ynoic acid4-Amino-5-hexynoic acid57659-38-85-Hexynoic acid, 4-amino-RMI-71645PG9G3XCD6PDTXSID40973249MDL-71645gamma-acetylenic-gamma-aminobutyric acidgamma-acetylenic-GABARefChem:97793
Show more names
γ-Acetylenic GABA4-amino-5-hexynoicacigamma-Acetylenic GABA, GABA transaminase inhibitor
DTXCID20834182637-345-7gamma-Acetylinic GABARMI 71645UNII-PG9G3XCD6P-Acetylenic GABAAcetylenic GABA-74-ami-nohex-5-ynoic acid
Database identifiers
- CAS
57659-38-8- PubChem CID
- 3452
- DTXSID
DTXSID40973249- ChEMBL
CHEMBL330129- UNII
- PG9G3XCD6P
- EC Number
- 637-345-7
- Nikkaji
- J239.779J
Properties
Computed structural properties
- XLogP
- -3
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Boiling point
- 291.1 · 291.1±30.0 °C(Predicted)
- Density
- 1.155 · 1.155±0.06 g/cm3(Predicted)
- solubility
- 2 O: · H2O: 5 mg/mL
- form
- solid
- pka
- 4.24 · 4.24±0.10(Predicted)
- color
- white
- FDA UNII
- 9 G3XCD6P · PG9G3XCD6P
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 180450 · MR0180450
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 66 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
- rtecs
- MR0180450
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Applications
Usesγ-Acetylenic GABA (4-Aminohex-5-ynoic acid) is an irreversible inhibitor of GABA-transaminase. γ-Acetylenic GABA can increase the concentration of GABA in rat brain[1][2][3]. γ-Acetylenic GABA is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
Suppliers4 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
VDM Biochemicals0330-2528181 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
1 records
Compound notes
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