4-Acetamidobuttersaeure

4-Acetamidobutyric acid

HCID 18189

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Grundinformationen

CAS: 3025-96-5
Standard-SMILES: CC(=O)NCCCC(=O)O
InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
Summenformel: C6H11NO3
Durchschnittliche Molmasse: 145,16 g/mol
Monoisotopische Masse: 145,07389321

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: 4-Acetamidobutyric acid
IUPAC: 4-acetamidobutanoic acid
Lokaler Name: 4-Acetamidobuttersaeure
Englischer Name: 4-ACETAMIDOBUTYRIC ACID
Summenformel: C6H11NO3
Molmasse: 145.16

Namen und Synonyme

4-Acetamidobutyric acid4-acetamidobutanoic acid3025-96-54-(Acetylamino)butanoic acidN-Acetyl-4-aminobutyric acidButanoic acid, 4-(acetylamino)-N-Acetyl-4-aminobutanoic acidBUTYRIC ACID, 4-ACETAMIDO-N-acetyl GABAgamma-Acetylaminobutyric acidN-Acetyl-.gamma.-aminobutyric acidDF 469

Weitere Namen anzeigen

4-acetamidobutanoatedf469AC-GABA-OHAc-γ-Abu-OHAc-g-Abu-OHAKOS 237-135

NSC 274234-acetylaminobutyric acid3A70KD310LN4-Acetylaminobutanoic acidEINECS 221-186-1BRN 1762288NSC-27423CHEBI:17645

Datenbank-Bezeichner

CAS: 3025-96-5
PubChem CID: 18189
DTXSID: DTXSID50184344
ChEBI: CHEBI:17645
UNII: 3A70KD310L
EC Number: 221-186-1
Nikkaji: J35.110E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,6
Polarare Oberfläche (TPSA): 66,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 10
Formalladung: 0
Komplexität: 133

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Collision Cross Section · 3 Einträge

130.8 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

134.65 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

135.7 Å² [M+Na]+

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-131 °C
Siedepunkt: 264.26 °C · 264.26°C (rough estimate)
Dichte: 1.2511 · 1.2511 (rough estimate)
Brechungsindex: 1.4772 · 1.4772 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: 20 mg/ml; · DMF: 20 mg/ml; DMSO: 20 mg/ml; Ethanol: 1 mg/ml; PBS (pH 7.2): 10 mg/ml
Aggregatzustand: A solid
pka: 4.65 · 4.65±0.10(Predicted)
Farbe: White to off-white
Wasserlöslichkeit: Soluble in water (19.9 mg/ml).
BRN: 1762288 · 1762288
CAS Datenbank: 3025 · 3025-96-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (13.6%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.