Methyl 4-aminobutanoate

HCID 18614
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Basic information

CAS
3251-07-8
Standard SMILES
COC(=O)CCCN
InChIKey
KVQGGLZHHFGHPU-UHFFFAOYSA-N
Molecular formula
C5H11NO2
Average molar mass
117.15 g/mol
Monoisotopic mass
117.07897859

Overview

Methyl 4-aminobutanoate is a methyl ester resulting from the formal condensation of gamma-aminobutyric acid with methanol. It is a methyl ester, an amino-acid ester and a primary amino compound. It is functionally related to a gamma-aminobutyric acid.

Names & identifiers

Preferred name
Methyl 4-aminobutanoate
IUPAC
methyl 4-aminobutanoate
English name
4-amino-butyricacimethylester
Molecular formula
C5H11NO2
Molecular weight
117.15

Names & synonyms

Methyl 4-aminobutanoate3251-07-8Methyl 4-aminobutyrateGABA methyl esterMethyl gamma-aminobutyrate4-Aminobutyric acid methyl esterCHEBI:42955DTXSID10954242methyl GABAgamma-aminobutyric acid methyl esterRefChem:157588DTXCID101382268
Show more names
MeGABAGABA-OMegabamethylestermethyl4-aminobutyrate4-amino-butyricacimethylester4-aminobutyricacidmethylester4-amino-butanoicacimethylesterLenvatinib Mesilate Impurity 1γ-Aminobutyric acid methyl ester
H-GABA-OMe.HClButanoic acid, 4-amino-, methyl esterBRN 0635882BUTYRIC ACID, 4-AMINO-, METHYL ESTERMFCD00233491Bradykinin, met-ile-ser-Methyl4-aminobutanoateH--Abu-OMe.HCl

Database identifiers

CAS
3251-07-8
PubChem CID
18614
DTXSID
DTXSID10954242
ChEBI
CHEBI:42955
Nikkaji
J65.856A

Properties

Computed structural properties

XLogP
-0.2
Topological polar surface area
52.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
8

Experimental & physicochemical properties

Collision Cross Section · 2 items

124.6 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

124.7 Ų [M+H]+

Physicochemical properties

Melting point
73 · 73-75 °C
Boiling point
218.95 °C · 218.95°C (rough estimate)
Density
1.1274 · 1.1274 (rough estimate)
refractive index
1.4206 · 1.4206 (estimate)
storage temp.
-20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka
1 · pK1: 9.838(+1) (25°C,μ= 0.10)

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Downstream products

Suppliers10 total

Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
南京熙泽医药科技有限公司025-66023220 15250997978 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]

Additional notes

DefinitionChEBI: A methyl ester resulting from the formal condensation of gamma-aminobutyric acid with methanol.

Related reactions

30 records
New reaction record

Compound notes

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