Pemetrexed acid

HCID 135405776

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Grundinformationen

CAS: 137281-39-1
Standard-SMILES: Nc1nc2[nH]cc(CCc3ccc(C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: AIZPFZIKHIJCQX-UHFFFAOYSA-N
Summenformel: C15H14N4O3
Durchschnittliche Molmasse: 298,3 g/mol
Monoisotopische Masse: 298,10659031

Namen und Bezeichner

Bevorzugter Name: Pemetrexed acid
IUPAC: 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid
Englischer Name: 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid
Summenformel: C15H14N4O3
Molmasse: 298.3

Namen und Synonyme

137281-39-1Pemetrexed acid4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic AcidJBZ211669IBenzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-4-(2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoic acidBenzoic acid, 4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)-4-(2-(2-AMINO 4,7 DIHYDRO-4-OXO-1H-PYMOL(2,3-D) PYRIMODIN-5-YL) ETHYL) BENZOIC ACID4-[2-(2-AMINO 4,7 DIHYDRO-4-OXO-1H-PYMOL[2,3-D] PYRIMODIN-5-YL) ETHYL] BENZOIC ACIDRefChem:859192429-790-94-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic acid

Weitere Namen anzeigen

Pemetrexed Intermediate Benzoic Acid]-benzoic acidUS-DMF No.: 0312154-[2-(2-Amino-4,7-diPemetrexed Impurity 7PeMetrexed IMpurity APemetrexed Impurity 11o[2,3-d]pyrimidin-5-yL

4-[2-(2-Amino-4,7-Dihydro-4-Oxo-1H-Pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acidBenzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]- (9CI)4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoic acid4-(2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoic acid4-(2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic acid4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl] benzoic acid

Datenbank-Bezeichner

CAS: 137281-39-1
PubChem CID: 135405776
DTXSID: DTXSID80430861
UNII: JBZ211669I
EC Number: 429-790-9、682-744-1
Nikkaji: J1.107.348D、J3.796.932J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 121 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 22
Formalladung: 0
Komplexität: 485

Physikochemische Eigenschaften

Schmelzpunkt: 270 °C · >270°C (dec.)
Dichte: 1.55 · 1.55±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: Solid
pka: 4.3 · 4.30±0.10(Predicted)
Farbe: White to Pale Pink
InChI: InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
InChIKey: AIZPFZIKHIJCQX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(CCC2C3C(=O)NC(N)=NC=3NC=2)C=C1
CAS Datenbank: 137281 · 137281-39-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/3392

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (66.7%)

Acute Tox. 3 (75%)

Sicherheitsdaten

hs_code: 29335990
risk_code: 36/37/38
safety_code: 26-36/37/39

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid, as key intermediates of pemetrexed disodium, is used in the synthesis of antitumor drugs and is also an important chemical building block in drug development and analysis. Pemetrexed disodium is a multi-target antifolate metabolism antitumor drug, clinically used to treat diseases such as non-small cell lung cancer and malignant pleural mesothelioma.

VerwendenPemetrexed intermediate