N-Benzoylalanin

N-benzoyl-L-alanine

HCID 709778CAS 2198-64-3

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Grundinformationen

Standard-SMILES: C[C@H](NC(=O)c1ccccc1)C(=O)O
InChIKey: UAQVHNZEONHPQG-ZETCQYMHSA-N
Summenformel: C10H11NO3
Durchschnittliche Molmasse: 193,2 g/mol
Monoisotopische Masse: 193,07389321

Überblick

N-benzoyl-L-alanine is an N-acyl-L-alanine resulting from the formal condensation of L-alanine with the carboxy group of benzoic acid. It has a role as a metabolite. It is a N-benzoylalanine and a N-acyl-L-alanine.

Namen und Bezeichner

Bevorzugter Name: N-benzoyl-L-alanine
IUPAC: (2S)-2-benzamidopropanoic acid
Lokaler Name: N-Benzoylalanin
Englischer Name: Bz-Ala-OH
Summenformel: C10H11NO3
Molmasse: 193.2

Namen und Synonyme

N-Benzoyl-L-alanine2198-64-3N-BenzoylalanineCHEBI:71166CHEBI:71167RefChem:829068N-benzoylalanine, (beta-Ala)-218-601-3BZ-ALA-OHL-Alanine, N-benzoyl-(S)-2-Benzamidopropanoic acidBz-L-Ala-OH

Weitere Namen anzeigen

Nsc 43124BZ-ALANINEBZO-ALA-OHBENZOYL-ALA-OHEinecs 218-601-3BZ-ALA-OH USP/EP/BP

(S)-alpha-methylhippuric acid(2S)-2-benzamidopropanoic acid(2S)-2-(phenylformamido)propanoic acidMFCD00063128Benzoylalanin(2S)-2-(benzoylamino)propanoic acidHippuric acid, alpha-methyl-benzoyl-l-alanine

Datenbank-Bezeichner

CAS: 2198-64-3
PubChem CID: 709778
DTXSID: DTXSID40176394
ChEMBL: CHEMBL291475
ChEBI: CHEBI:71166
UNII: VV876AL4S2
EC Number: 218-601-3
Nikkaji: J95.761E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 66,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 221

Experimentelle und physikochemische Eigenschaften

Chemical ClassesBiological Agents -> Amino Acids and Derivatives

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 163 · 163-164℃
Siedepunkt: 148 · 148-151 °C
Dichte: 1.224 · 1.224
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Löslichkeit: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
pka: 3.86 · 3.86±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
CAS Datenbank: 2198 · 2198-64-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2924297099

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(S)-α-Methylhippuric Acid, can be used in the synthesis of various pharmaceutical and biologically active compounds. It is used in the synthesis of N-(ferrocenylmethyl amino acid) fluorinated benzene-carboxamide derivatives as potential anticancer agents.