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4-Acetamidobutyric acid

4-Acetamidobutyric acid structure

CAS No:
3025-96-5
Formula:
C6H11NO3
Chemical Name:
4-Acetamidobutyric acid
Synonyms:
Butanoic acid,4-(acetylamino)-;Butyric acid,4-acetamido-;4-(Acetylamino)butanoic acid;N-Acetyl-4-aminobutyric acid;4-Acetamidobutyric acid;N-Acetyl-4-aminobutanoic acid;4-Acetylaminobutyric acid;N-Acetyl-γ-aminobutyric acid;N-acetyl GABA;NSC 27423;4-Acetamidobutanoic acid;125078-66-2
Categories:
Biochemical Engineering > Amino Acids and Derivatives

Description

4-Acetamidobutanoic acid (N-acetyl GABA) is a γ-aminobutyric acid (GABA) derivative.

Solid

4-acetamidobutanoic acid is an N-acyl-gamma-aminobutyric acid resulting from the monoacetylation of the nitrogen of GABA. It has a role as a metabolite. It is a N-acyl-gamma-aminobutyric acid and a member of acetamides. It is a conjugate acid of a 4-acetamidobutanoate.

4-Acetamidobutyric acid Basic Attributes

Molecular Weight：

145.16

Exact Mass：

145.16

BRN：

1762288

EC Number：

221-186-1

UNII：

3A70KD310L

NSC Number：

27423

DSSTox ID：

DTXSID50184344

HScode：

29241900

Characteristics

PSA：

66.40000

XLogP3：

0.37820

Appearance：

Solid

Density：

1.133 g/cm3

Melting Point：

126-128 °C

Boiling Point：

405.4ºC at 760 mmHg

Flash Point：

199ºC

Water Solubility：

soluble in water (19.9 mg/ml).

Toxicity：

Intravenous-Mouse LD50: 425 mg/kg

Flammability characteristics：

Flammable; decomposes by heating to release toxic nitrogen oxide fumes

Collision Cross Section：

138.57 Å² [M+Na]+ [CCS Type: DT, Method: stepped-field]|134.65 Å² [M-H]- [CCS Type: DT, Method: stepped-field]|135.7 Å² [M+Na]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|130.8 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|131.2 Å² [M-H]-

Safety Information

hazard class code：

36/37/38

safety instructions：

37/39-26

RTECS Number：

ES5610000

Marks：

Storage features：

Warehouse ventilated, low temperature and dry

Precautionary statement(s)：

P264, P280, P305+P351+P338, P33, P313

Hazard Statements：

H319

GHS Classification：

|Warning|H315 (11.63%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

moderately toxic

Computed Properties

Molecular Weight:145.16
XLogP3:-0.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:145.07389321
Monoisotopic Mass:145.07389321
Topological Polar Surface Area:66.4
Heavy Atom Count:10
Complexity:133
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 4-Acetamidobutyric acid

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Computed Properties
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4-Acetamidobutyric acid

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