7H-Pyrrolo(2,3-d)pyrimidine

HCID 261591CAS 271-70-5

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Grundinformationen

Standard-SMILES: c1ncc2cc[nH]c2n1
InChIKey: JJTNLWSCFYERCK-UHFFFAOYSA-N
Summenformel: C6H5N3
Durchschnittliche Molmasse: 119,12 g/mol
Monoisotopische Masse: 119,04834716

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 7H-Pyrrolo(2,3-d)pyrimidine
IUPAC: 7H-pyrrolo[2,3-d]pyrimidine
Englischer Name: 7H-Pyrrolo[2,3-d]pyrimidine
Summenformel: C6H5N3
Molmasse: 119.12

Namen und Synonyme

7H-Pyrrolo[2,3-d]pyrimidine271-70-57-Deazapurine3h-pyrrolo[2,3-d]pyrimidineNSC-942105HGL742SPHDTXSID602940897h-pyrrolo(2,3-d)pyrimidine3H-pyrrolo(2,3-d)pyrimidineRefChem:505816DTXCID10245228811-065-7

Weitere Namen anzeigen

DEAZAPURINENSC 942107-Deazapurine>1H-Pyrrolo[2,3-d]pyrimidi...1H-Pyrrolo[2,3-d]pyrimidine (8CI,9CI)

1H-Pyrrolo[2,3-d]pyrimidineMFCD08234403Pyrrolo[2,3-d]pyrimidinea 7-deazapurineTofacitinib Impurity 80SCHEMBL649251h-pyrrolo(2,3-d)pyrimidineAKOS006374352

Datenbank-Bezeichner

CAS: 271-70-5
PubChem CID: 261591
DTXSID: DTXSID60294089
ChEMBL: CHEMBL186749
UNII: 5HGL742SPH
EC Number: 811-065-7
Nikkaji: J524.001H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 104

Physikochemische Eigenschaften

Schmelzpunkt: 133 ℃ · 133℃
Siedepunkt: 297.9 · 297.9±23.0 °C(Predicted)
Dichte: 1.38 · 1.38
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform, Dichloromethane, DMSO, Methanol
Aggregatzustand: Powder
pka: 12.79 · 12.79±0.20(Predicted)
Farbe: Orange

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (75%)

Sicherheitsdaten

wgk: 3
hs_code: 2933599590
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden7H-Pyrrolo[2,3-d]pyrimidine is used as an organic synthesis or pharmaceutical intermediate. Its pyrrolo[2,3-d]pyrimidines are important parent heterocyclic compounds and are synthetic raw materials for the preparation of anti-rheumatoid arthritis and anti-tumour drugs.