4-(Methylamino)butyric acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
1119-48-8- Standard SMILES
CNCCCC(=O)O- InChIKey
AOKCDAVWJLOAHG-UHFFFAOYSA-N- Molecular formula
- C5H11NO2
- Average molar mass
- 117.15 g/mol
- Monoisotopic mass
- 117.07897859
Overview
4-(methylamino)butyric acid is a gamma-amino acid comprising that is GABA in which one of the hydrogens attached to the nitrogen is replaced by a methyl group. It is functionally related to a gamma-aminobutyric acid and a butyric acid. It is a conjugate acid of a 4-(methylamino)butyrate. It is a tautomer of a 4-(methylamino)butyric acid zwitterion.
Names & identifiers
- Preferred name
- 4-(Methylamino)butyric acid
- IUPAC
- 4-(methylamino)butanoic acid
- English name
- 4-(Methylamino)butyric acid
- Molecular formula
- C5H11NO2
- Molecular weight
- 117.15
Names & synonyms
4-(Methylamino)butanoic acid1119-48-84-(Methylamino)butyric acidCHEBI:37755RefChem:516331N-METHYL-4-AMINOBUTYRIC ACIDButanoic acid, 4-(methylamino)-gamma-N-methylaminobutyrateN-Methyl-GABAMFCD00044627gamma-methylaminobutyric acid3LC3P8KU3H
Show more names
4-(methylamino)butyrate-(Methylamino)butyric acidN-Methyl-γ-aMinobutyric AcidButanoic acid,4-(MethylaMino)-
4-methylaminobutyric acid4-Methylamino-buttersaeureUNII-3LC3P8KU3H4-(N-methylamino)butyric acidAS-44843CS-0133777butanoic acid, 4-(methylamino)- hydrochlorideCCRIS 1632
Database identifiers
- CAS
1119-48-8- PubChem CID
- 70703
- DTXSID
DTXSID9073250- ChEMBL
CHEMBL2074955- ChEBI
CHEBI:37755- UNII
- 3LC3P8KU3H
- EC Number
- 808-376-5
- Nikkaji
- J231.911J
Properties
Computed structural propertiesFilling in
- XLogP
- -2.6
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 72.8
Physicochemical properties
- Melting point
- 150 · 150-152°C
- Boiling point
- 237.3 · 237.3±23.0 °C(Predicted)
- Density
- 1.023 · 1.023±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 4.42 · 4.42±0.10(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
- InChI
- InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
- InChIKey
- AOKCDAVWJLOAHG-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCCNC
- FDA UNII
- 3 LC3P8KU3H · 3LC3P8KU3H
- EPA Substance Registry System
- 4 · Butanoic acid, 4-(methylamino)- (1119-48-8)
- Symbol(GHS)
- 7 · GHS07,GHS09
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H319-H411
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesA GABA derivative and hydrolysis product of the industrial solvent, N-methyl-2-pyrrolidinone. Biologically it is a product of nicotine catabolism in bacteria and inhibits L-Carnitine from undergoing β -oxidation in mammals. It is commonly found in skin products to prevent wrinkles.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 4-(methylamino)butyric acid is a gamma-amino acid comprising that is GABA in which one of the hydrogens attached to the nitrogen is replaced by a methyl group. It is functionally related to a butyric acid and a gamma-aminobutyric acid. It is a conjugate acid of a 4-(methylamino)butyrate. It is a tautomer of a 4-(methylamino)butyric acid zwitterion.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
4 records
Compound notes
Loading…