6-Chloro-7-iodo-7-deazapurine
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Grundinformationen
- CAS
123148-78-7- Standard-SMILES
Clc1ncnc2[nH]cc(I)c12- InChIKey
CBWBJFJMNBPWAL-UHFFFAOYSA-N- Summenformel
- C6H3ClIN3
- Durchschnittliche Molmasse
- 279,46 g/mol
- Monoisotopische Masse
- 278,90602
Namen und Bezeichner
- Bevorzugter Name
- 6-Chloro-7-iodo-7-deazapurine
- IUPAC
- 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
- Englischer Name
- 4-Chloro-5-iodo-7H-pyrrol[2,3-d]pyrimidine
- Summenformel
- C6H3ClIN3
- Molmasse
- 279.47
Namen und Synonyme
6-Chloro-7-iodo-7-deazapurineRefChem:541823626-377-74-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine123148-78-74-Chloro-5-iodo-7H-pyrrol[2,3-d]pyrimidine4-Chloro-5-iodo-1H-pyrrolo[2,3-d]pyrimidineMFCD092632587H-PYRROLO[2,3-D]PYRIMIDINE, 4-CHLORO-5-IODO-CHEMBL5409944-CHLORO-5-IODOPYRROLO[2,3-D]PYRIMIDINESCHEMBL61206
Weitere Namen anzeigen
EOS-621216-Chloro-7-iodo-deazapurine4-Chloro-5-iodo-1H-pyrrol...6-Chloro-7-iodo-7-deazapurine,96%6-Chloro-7-iodo-7-deazapurine >Name 6-Chloro-7-iodo-7-deazapurine4-CHLORO-5-IODO-7H-PYRROL[2,3]PYRIMIDINE
orb1908279SCHEMBL1735817DTXSID00564258TNU0717CBWBJFJMNBPWAL-UHFFFAOYSA-NCS-M1580BDBM50414152AKOS015850517
Datenbank-Bezeichner
- CAS
123148-78-7- PubChem CID
- 14809281
- DTXSID
DTXSID00564258- ChEMBL
CHEMBL540994- EC Number
- 626-377-7
- Nikkaji
- J1.064.939K
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 41,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 157
Physikochemische Eigenschaften
- Schmelzpunkt
- 179 · 179-183 °C
- Siedepunkt
- 241 · 241.0±50.0 °C(Predicted)
- Dichte
- 2.47 · 2.47±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Aggregatzustand
- powder to crystal
- pka
- 9.61 · 9.61±0.20(Predicted)
- Farbe
- White to Orange to Green
- Wasserlöslichkeit
- Insoluble in water.
- InChI
- InChI=1S/C6H3ClIN3/c7-5-4-3(8)1-9-6(4)11-2-10-5/h1-2H,(H,9,10,11)
- InChIKey
- CBWBJFJMNBPWAL-UHFFFAOYSA-N
- SMILES
- C1=NC(Cl)=C2C(I)=CNC2=N1
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (89.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, 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 47 reports by companies from 7 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
Hazard Classes and CategoriesAcute Tox. 4 (89.4%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29335990
- risk_code
- 22-36/37/38-R36/37/38-R22
- hazard_code
- Xn
- safety_code
- 26-36/37-S36/37-S26-37
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden6-Chloro-7-iodo-7-deazapurine is used as pharmaceutical intermediate.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
Definition4-Chloro-5-iodo-7H-pyrrol[2,3-d]pyrimidine, also known as 6-Chloro-7-iodo-7-deazapurine or 4-Chloro-5-iodo-1H-pyrrolo[2,3-d]pyrimidine, is a white solid that can be obtained by iodine reaction of 4-chloro-7h-pyrrole [2,3-d] pyrimidine with NIS.
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