N-Acetyl-D-alanin

N-acetyl-D-alanine

HCID 132213

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Grundinformationen

CAS: 19436-52-3
Standard-SMILES: CC(=O)N[C@H](C)C(=O)O
InChIKey: KTHDTJVBEPMMGL-GSVOUGTGSA-N
Summenformel: C5H9NO3
Durchschnittliche Molmasse: 131,13 g/mol
Monoisotopische Masse: 131,05824315

Namen und Bezeichner

Bevorzugter Name: N-acetyl-D-alanine
IUPAC: (2R)-2-acetamidopropanoic acid
Lokaler Name: N-Acetyl-D-alanin
Englischer Name: Ac-D-Ala-OH
Summenformel: C5H9NO3
Molmasse: 131.13

Namen und Synonyme

N-Acetyl-D-alanine19436-52-3Acetyl-D-AlanineD-Alanine, N-acetyl-IIE41SBQ9LEINECS 243-066-8UNII-IIE41SBQ9LALANINE, N-ACETYL-, D-(R)-(+)-N-ACETYLALANINENSC 203819NSC-203819RefChem:162588

Weitere Namen anzeigen

Ac-D-AlaAC-D-ALANINEN-Ac-D-Ala-OH(R)-N-Acetylalanine

243-066-8Ac-D-Ala-OH(R)-2-Acetamidopropanoic acid(2R)-2-acetamidopropanoic acidMFCD00063133N-acetyl-d-ala(R)-2-Acetylamino-propionic acidN-Acetyl D-alanine

Datenbank-Bezeichner

CAS: 19436-52-3
PubChem CID: 132213
DTXSID: DTXSID101315865
ChEMBL: CHEMBL143309
UNII: IIE41SBQ9L
EC Number: 243-066-8
Nikkaji: J231.857A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,9
Polarare Oberfläche (TPSA): 66,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 132

Physikochemische Eigenschaften

Schmelzpunkt: 125 °C · 125 °C
Siedepunkt: 369.7 · 369.7±25.0 °C(Predicted)
Dichte: 1.17 · 1.170
storage temp.: -20 °C · -20°C
Löslichkeit: 1 % · Soluble in water or 1% acetic acid
pka: 3.69 · 3.69±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to off-white
Wasserlöslichkeit: Slightly soluble in water.
InChI: 1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m1/s1
InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
SMILES: C[C@@H](NC(C)=O)C(O)=O
LogP: -1.638 · -1.638 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 2922498590
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenN-Acetyl-D-alanine may be used with other D-aminoacylated amino acids as a substrate for the identification, differentiation and characterization of D-aminoacylase(s)/amidohydrolase(s). N-acetyl-D-alanine may be used to study aglycon pocket specific binding on vancomycin.