6-Chloro-2-fluoropurine

HCID 5287914

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Grundinformationen

CAS: 1651-29-2
Standard-SMILES: Fc1nc(Cl)c2[nH]cnc2n1
InChIKey: UNRIYCIDCQDGQE-UHFFFAOYSA-N
Summenformel: C5H2ClFN4
Durchschnittliche Molmasse: 172,55 g/mol
Monoisotopische Masse: 171,99520196

Namen und Bezeichner

Bevorzugter Name: 6-Chloro-2-fluoropurine
IUPAC: 6-chloro-2-fluoro-7H-purine
Englischer Name: 6-Chloro-2-fluoropurine
Summenformel: C5H2ClFN4
Molmasse: 172.55

Namen und Synonyme

6-CHLORO-2-FLUOROPURINE1651-29-26-Chloro-2-fluoro-9H-purineDTXSID80415330726CLW3V396-chloranyl-2-fluoranyl-7H-purineNSC-37363UNII-726CLW3V39NSC 37363RefChem:104383DTXCID30366181634-083-5

Weitere Namen anzeigen

uoropurine6-CHLORO-2-FLUORO6-CHLORO-2-FLUORPURINE6-Chloro-2-fluoropurine >6-chloro-2-fluoro-7H-purine6-chloro-2-fluoropurine 98%

6-chloro-2-fluoro-7H-purine2-Fluoro-6-chloropurineMFCD021835579H-Purine, 6-chloro-2-fluoro-SCHEMBL356177HY-W002924CFPDB03520

Datenbank-Bezeichner

CAS: 1651-29-2
PubChem CID: 5287914
DTXSID: DTXSID80415330
UNII: 726CLW3V39
EC Number: 634-083-5
Nikkaji: J1.499.256A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 54,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 157

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physikochemische Eigenschaften

Schmelzpunkt: 162 · 162-163°C
Siedepunkt: 221.8 · 221.8±50.0 °C(Predicted)
Dichte: 1.98 · 1.98±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml
pka: 4.88 · 4.88±0.20(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Green
InChI: InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
InChIKey: UNRIYCIDCQDGQE-UHFFFAOYSA-N
SMILES: N1C2C(=NC(F)=NC=2Cl)NC=1
CAS Datenbank: 1651 · 1651-29-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (98.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 113 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (98.2%)

Sicherheitsdaten

wgk: 3
hs_code: 29335990
risk_code: 36/37/38-41-37/38-22-37/39-26
hazard_code: Xi,Xn
safety_code: 26-36/37/39-39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung6-Chloro-2-fluoropurine is a heterocyclic building block. It has been used in the synthesis of purine nucleosides that inhibit cyclin-dependent kinases (CDKs) in vitro. 6-Chloro-2-fluoropurine has also been used in the synthesis of purine nucleosides that are active against HIV-1 and hepatitis B virus (HBV) in vitro.

Verwenden6-Chloro-2-fluoropurine is used as a reagent in the synthesis of several organic compounds including that of 2''-Fluoro-3''-Hydroxymethyl-5''-deoxythreosyl phosphonic acid nucleoside analogues which may potentially act as antiviral agents. It is also used in the synthesis of 2'',5'',5''-trifluoro-3''-hydroxy-apiosyl nucleoside phosphonic acid analogues which may possess potent anti-HCMV properties.