Homophenylalanine, DL-

HCID 102530CAS 1012-05-1

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Grundinformationen

Standard-SMILES: NC(CCc1ccccc1)C(=O)O
InChIKey: JTTHKOPSMAVJFE-UHFFFAOYSA-N
Summenformel: C10H13NO2
Durchschnittliche Molmasse: 179,22 g/mol
Monoisotopische Masse: 179,09462866

Namen und Bezeichner

Bevorzugter Name: Homophenylalanine, DL-
IUPAC: 2-amino-4-phenylbutanoic acid
Englischer Name: DL-Homophenylalanine
Summenformel: C10H13NO2
Molmasse: 179.22

Namen und Synonyme

DL-Homophenylalanine1012-05-12-Amino-4-phenylbutanoic acid2-Amino-4-phenylbutyric acidNTL1IB8F3LHOMOPHENYLALANINE, DL-4-Phenyl-2-aminobutyratealpha-Aminobenzenebutanoic acidRefChem:788463959-784-6Benzylalanineh-dl-hophe-oh

Weitere Namen anzeigen

PHEDLHPAH-DL-HPH-OHDL-HomoPhe-OHDL-homophenyl-alaineDL-Homophenylalanine>

H-DL-HOMOPHE-OHLisinopril EP Impurity ABenzenebutanoic acid, alpha-amino-7636-28-4MFCD00063092(2RS)-2-Amino-4-phenylbutanoic Acidd,l-homophenylalaninerac-2-amino-4-phenylbutanoic acid

Datenbank-Bezeichner

CAS: 1012-05-1
PubChem CID: 102530
DTXSID: DTXSID80874100
ChEMBL: CHEMBL203873
UNII: NTL1IB8F3L
EC Number: 959-784-6
Nikkaji: J81.428H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,2
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 164

Physikochemische Eigenschaften

Schmelzpunkt: 282 °C · 282 °C (dec.)(lit.)
Siedepunkt: 324.8 · 324.8±35.0 °C(Predicted)
Dichte: 1.164 · 1.164±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Aqueous Acid (Slightly), Aqueous Base (Slightly)
Aggregatzustand: Solid
pka: 2.32 · 2.32±0.10(Predicted)
Farbe: White to Off-White
Major Application: peptide synthesis
InChI: 1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKey: JTTHKOPSMAVJFE-UHFFFAOYSA-N
SMILES: NC(CCc1ccccc1)C(O)=O
CAS Datenbank: 1012 · 1012-05-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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)

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