2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine

HCID 14116871

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Grundinformationen

CAS: 90213-66-4
Standard-SMILES: Clc1nc(Cl)c2cc[nH]c2n1
InChIKey: GHXBPCSSQOKKGB-UHFFFAOYSA-N
Summenformel: C6H3Cl2N3
Durchschnittliche Molmasse: 188,01 g/mol
Monoisotopische Masse: 186,97040246

Namen und Bezeichner

Bevorzugter Name: 2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine
IUPAC: 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine
Englischer Name: 2,4-Dichloro-7H-pyrrolo2,3-dpyrimidine
Summenformel: C6H3Cl2N3
Molmasse: 188.01

Namen und Synonyme

2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine90213-66-4DTXSID805561312,4-Dichloro-7H-pyrrolo(2,3-d)pyrimidineRefChem:443376DTXCID80506914618-507-62,4-dichloro-1H-pyrrolo[2,3-d]pyrimidine2,6-Dichloro-7-deazapurineMFCD080592782,4-DICHLORO-7H-PYRROLO2,3-DPYRIMIDINE2,4-Dichloro-7H-pyrrolo (2,3-d)pyrimidine

Weitere Namen anzeigen

Tofacitinib-8oro-7H-pyrroL4,6-DICHLORO PURINEo (2,3-d)pyrimidineTofatinib Impurity 72,6-dichloro-7-deazapurinTofacitinib Intermediate II

Tofacitinib Impurity 082,4-dichloropyrrolo[2,3-d]pyrimidineA2NE6H5F6QSCHEMBL352433GS-6918PB30992D4284EN300-109601

Datenbank-Bezeichner

CAS: 90213-66-4
PubChem CID: 14116871
DTXSID: DTXSID80556131
ChEMBL: CHEMBL6188386
UNII: A2NE6H5F6Q
EC Number: 618-507-6
Nikkaji: J2.613.867A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 155

Physikochemische Eigenschaften

Schmelzpunkt: 247 · 247-250°C
Siedepunkt: 312 · 312.0±52.0 °C(Predicted)
Dichte: 1.79 · 1.79±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Acetone (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 9.18 · 9.18±0.20(Predicted)
Aggregatzustand: Solid
Farbe: Off-White to Yellow
Wasserlöslichkeit: Soluble in DMSO, ethyl acetate and methanol. Slightly soluble in water.
InChI: InChI=1S/C6H3Cl2N3/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H,9,10,11)
InChIKey: GHXBPCSSQOKKGB-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=C2C=CNC2=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 7 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.