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HCID 75413Erstellt: 30. Oktober 2026

L-Glutamic acid, N-(4-(methylamino)benzoyl)-, 1,5-diethyl ester

diethyl (4-(methylamino)benzoyl)-L-glutamate · N-(4-N-Methylaminobenzoyl)-L-glutamic acid diethyl ester · Methotrexate Impurity 18 · Diethyl p-aminobenzoylglutamate · N-[4-(METHYLAMINO)BENZOYL]-L-GLUTAMATE · Diethyl p-methylaminobenzoyl glutamate · Diethyl N-(p-N-methylaminobenzoyl)glutamate · Diethyl N-(4-methylamino) benzoyl-L-glutamatel

https://huagongshe.com/de/chemical/75413

Molekülstruktur von L-Glutamic acid, N-(4-(methylamino)benzoyl)-, 1,5-diethyl ester

Identifikatoren & physikalische Daten

CAS No.	2378-95-2
Summenformel	C17H24N2O5
Durchschnittliche Molmasse	336,4 g/mol
Monoisotopische Masse	336,16852187 g/mol
SMILES	CCOC(=O)CC[C@H](NC(=O)c1ccc(NC)cc1)C(=O)OCC
InChIKey	WBYNXAAEBPJETG-AWEZNQCLSA-N
PubChem CID	75413
ChEMBL	CHEMBL4974505
EC No.	219-161-5
DTXSID	DTXSID20883832

Chemische & physikalische Eigenschaften

XLogP	2,1
Polarare Oberfläche (TPSA)	93,7
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	11
Schwere Atome	24
Formalladung	0
Komplexität	419
Schmelzpunkt	88-89 °C
Siedepunkt	518.3±50.0 °C(Predicted)
Dichte	1.165±0.06 g/cm3(Predicted)
Lagerbedingungen	Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit	Aqueous Acid (Slightly), DMSO (Slightly), Methanol (Sparingly)
Aggregatzustand	Solid
pKa (Säurekonstante)	14.01±0.46(Predicted)
Farbe	Off-White to Pale Brown
Stabilität	Hygroscopic
InChI	InChI=1S/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-6-8-13(18-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKey	WBYNXAAEBPJETG-AWEZNQCLSA-N
SMILES	C(OCC)(=O)[C@H](CCC(OCC)=O)NC(=O)C1=CC=C(NC)C=C1
EPA chemische Informationen	L-Glutamic acid, N-[4-(methylamino)benzoyl]-, diethyl ester (2378-95-2)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 12 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Status: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19282
Hazard Classes and Categories	Acute Tox. 4 (25%)
TSCA-Inventar-Status	TSCA listed

L-Glutamic acid, N-(4-(methylamino)benzoyl)-, 1,5-diethyl ester

CAS No.

2378-95-2

Summenformel

C17H24N2O5

Durchschnittliche Molmasse

336,4 g/mol

Monoisotopische Masse

336,16852187 g/mol

SMILES

CCOC(=O)CC[C@H](NC(=O)c1ccc(NC)cc1)C(=O)OCC

InChIKey

WBYNXAAEBPJETG-AWEZNQCLSA-N

PubChem CID

75413

ChEMBL

CHEMBL4974505

EC No.

219-161-5

DTXSID

DTXSID20883832

Chemische & physikalische Eigenschaften

XLogP

2,1

Polarare Oberfläche (TPSA)

93,7

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

419

Schmelzpunkt

88-89 °C

Siedepunkt

518.3±50.0 °C(Predicted)

Dichte

1.165±0.06 g/cm3(Predicted)

Lagerbedingungen

Keep in dark place,Sealed in dry,Room Temperature

Löslichkeit

Aqueous Acid (Slightly), DMSO (Slightly), Methanol (Sparingly)

Aggregatzustand

Solid

pKa (Säurekonstante)

14.01±0.46(Predicted)

Farbe

Off-White to Pale Brown

Stabilität

Hygroscopic

InChI

InChI=1S/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-6-8-13(18-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1

InChIKey

WBYNXAAEBPJETG-AWEZNQCLSA-N

SMILES

C(OCC)(=O)[C@H](CCC(OCC)=O)NC(=O)C1=CC=C(NC)C=C1

EPA chemische Informationen

L-Glutamic acid, N-[4-(methylamino)benzoyl]-, diethyl ester (2378-95-2)

Sicherheit & Vorschriften

GHS-Einstufung

WarningH302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 12 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Regulatorische Informationen

Status: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19282

Hazard Classes and Categories

Acute Tox. 4 (25%)

TSCA-Inventar-Status

TSCA listed