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

HCID 265829CAS 7781-10-4

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Grundinformationen

Standard-SMILES: Cn1ccc2c(Cl)ncnc21
InChIKey: BJGDLOLPALCTJQ-UHFFFAOYSA-N
Summenformel: C7H6ClN3
Durchschnittliche Molmasse: 167,59 g/mol
Monoisotopische Masse: 167,02502487

Namen und Bezeichner

Bevorzugter Name: 4-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
IUPAC: 4-chloro-7-methylpyrrolo[2,3-d]pyrimidine
Englischer Name: 4-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
Summenformel: C7H6ClN3
Molmasse: 167.6

Namen und Synonyme

4-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidineDTXSID002954994-chloro-7-methyl-7H-pyrrolo(2,3-d)pyrimidineRefChem:521693DTXCID90246637696-246-77781-10-44-chloro-7-methylpyrrolo[2,3-d]pyrimidine6-Chloro-9-methyl-7-deazapurineMFCD006192457H-PYRROLO[2,3-D]PYRIMIDINE, 4-CHLORO-7-METHYL-SCHEMBL130757

Weitere Namen anzeigen

NSC 1023404-Chloro-7-methyl-7H-pyrr...4-Chlor-7-methyl-7H-pyrrolo[2,3-d]pyrimidineJR-14006, 4-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine, 96%5-chloro-9-methyl-2,4,9-triazabicyclo[4.3.0]nona-2,4,7,10-te...

PB10158Z11981542854-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine, AldrichCPRNSC102340CHEMBL6190562SCHEMBL27887371SCHEMBL29407694AKOS006274493

Datenbank-Bezeichner

CAS: 7781-10-4
PubChem CID: 265829
DTXSID: DTXSID00295499
ChEMBL: CHEMBL6190562
EC Number: 696-246-7
Nikkaji: J1.774.750I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 30,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 153

Physikochemische Eigenschaften

Schmelzpunkt: 130 °C · 130 °C
Siedepunkt: 301.5 · 301.5±22.0 °C(Predicted)
Dichte: 1.43 · 1.43±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Dichloromethane, Ethyl Acetate, Methanol
pka: 3.16 · 3.16±0.30(Predicted)
Aggregatzustand: Solid
Farbe: Light Brown
InChI: InChI=1S/C7H6ClN3/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3
InChIKey: BJGDLOLPALCTJQ-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2C=CN(C)C2=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (25%): 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, 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. 3 (25%)

Sicherheitsdaten

wgk: WGK 3
ridadr: UN2811
hs_code: 2933998090
risk_code: 25
hazard_code: T
safety_code: 45
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral