7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-

HCID 5356682CAS 3680-69-1
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

Standard-SMILES
Clc1ncnc2[nH]ccc12
InChIKey
BPTCCCTWWAUJRK-UHFFFAOYSA-N
Summenformel
C6H4ClN3
Durchschnittliche Molmasse
153,57 g/mol
Monoisotopische Masse
153,0093748

Namen und Bezeichner

Bevorzugter Name
7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-
IUPAC
4-chloro-7H-pyrrolo[2,3-d]pyrimidine
Englischer Name
4-Chloro-7H-pyrrolo[2,3-d]pyrimidine
Summenformel
C6H4ClN3
Molmasse
153.57

Namen und Synonyme

4-Chloro-7H-pyrrolo[2,3-d]pyrimidine3680-69-14-Chloropyrrolo[2,3-d]pyrimidine4-Chloro-1H-pyrrolo[2,3-d]pyrimidine4-Chloropyrrolo(2,3-d)pyrimidine7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-9VV5MK5RX3NSC 649524-Chloro-1H-pyrrolo(2,3-d)pyrimidineBRN 06078717H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-NSC-64952
Weitere Namen anzeigen
4-chloropyrrolopyrimidine4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-Chloro-7H-pyrrolo[2,3-d]pyrimidine6-CHLORO-7-DEAZAPURINE 4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDINE 4-CHLORO-1H-PYRROLO[2,3-D]PYRIMIDINE 4-CHLOROPYRROLO[2,3-D]PYRIMIDINE 6-CHLORO-7-DEAZAPURINTofacitinib-6oro-7-deazapurine
DTXSID701902804-Chloro-7H-pyrrolo(2,3-d)pyrimidineRefChem:106671DTXCID80112771628-079-2BPTCCCTWWAUJRK-UHFFFAOYSA-N6-Chloro-7-deazapurineMFCD01686865

Datenbank-Bezeichner

CAS
3680-69-1
PubChem CID
5356682
DTXSID
DTXSID70190280
ChEMBL
CHEMBL2133071
UNII
9VV5MK5RX3
EC Number
628-079-2
Nikkaji
J651.512F

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,6
Polarare Oberfläche (TPSA)
41,6 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
0
Schwere Atome
10

Physikochemische Eigenschaften

Schmelzpunkt
188 · 188-194 °C
Siedepunkt
289.2 · 289.2±50.0 °C(Predicted)
Dichte
1.61 · 1.61±0.1 g/cm3(Predicted)
Dampfdruck
0 Pa · 0Pa at 25℃
storage temp.
2 · Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit
Soluble in DMSO, ethyl acetate and methanol.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (83.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 59 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 23-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32459；Status: Active Update: 25-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27861
Hazard Classes and CategoriesAcute Tox. 3 (83.1%)；Skin Irrit. 2 (13.6%)；Eye Irrit. 2A (13.6%)；STOT SE 3 (11.9%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 23-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32459；Status: Active Update: 25-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27861

Sicherheitsdaten

wgk
3
tsca
No
ridadr
UN 2811 6.1/PG 3
hs_code
29335990
RTECS-Nr.
UY9360000
risk_code
36/37/38-25-20/21/22

Chemie und Industrie

Anwendungen

Verwenden4-Chloro-7H-pyrrolo[2,3-d]pyrimidine is used in the manufacture of Tofacitinib citrate.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
张家港博迈化学有限公司15601563028

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