2,4-Dichloro-5H-pyrrolo[3,2-d]pyrimidine

HCID 5375053CAS 63200-54-4

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Grundinformationen

Standard-SMILES: Clc1nc(Cl)c2[nH]ccc2n1
InChIKey: MVTLFDKTYGKJEX-UHFFFAOYSA-N
Summenformel: C6H3Cl2N3
Durchschnittliche Molmasse: 188,01 g/mol
Monoisotopische Masse: 186,97040246

Namen und Bezeichner

Bevorzugter Name: 2,4-Dichloro-5H-pyrrolo[3,2-d]pyrimidine
IUPAC: 2,4-dichloro-5H-pyrrolo[3,2-d]pyrimidine
Englischer Name: 2,4-Dichloro-5H-pyrrolo[3,2-d]pyrimidine
Summenformel: C6H3Cl2N3
Molmasse: 188.01

Namen und Synonyme

2,4-Dichloro-5H-pyrrolo[3,2-d]pyrimidineDTXSID204187492,4-dichloro-5H-pyrrolo(3,2-d)pyrimidineRefChem:443326DTXCID30369596810-549-563200-54-42,4-Dichloropyrrolo[3,2-d]pyrimidine2,4-Dichloro-1H-pyrrolo[3,2-d]pyrimidine1310680-17-1MFCD080592812,4-Dichloro-3H-pyrrolo[3,2-d]pyrimidine

Weitere Namen anzeigen

SW-122SWF-1222,4-Dichloro-5H-pyrroL2-d]pyriMidineo[3,2-d]pyrimidine4-dichloro-5H-pyrrolo[32,6-dichloro-9-deazapurine2,4-Dichloro-5H-pyrrolo[3...

4,2-Dichloro-5H-pyrrolo[3,2-d]pyrimidine5H-PYRROLO[3,2-D]PYRIMIDINE, 2,4-DICHLORO-SCHEMBL1021282SCHEMBL1674225CHEMBL3236416DYXMNZRXOLJCKW-UHFFFAOYSA-NEBC-75138MFCD22460477

Datenbank-Bezeichner

CAS: 63200-54-4
PubChem CID: 5375053
DTXSID: DTXSID20418749
ChEMBL: CHEMBL3236416
EC Number: 810-549-5
Nikkaji: J284.384F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 155

Physikochemische Eigenschaften

Schmelzpunkt: 226 · 226-228 °C(Solv: water (7732-18-5); methanol (67-56-1))
Siedepunkt: 306.2 · 306.2±24.0 °C(Predicted)
Dichte: 1.675 · 1.675±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 10.67 · 10.67±0.40(Predicted)
InChI: InChI=1S/C6H3Cl2N3/c7-5-4-3(1-2-9-4)10-6(8)11-5/h1-2,9H
InChIKey: MVTLFDKTYGKJEX-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=C2NC=CC2=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2933599590
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,4-Dichloro-5H-pyrrolo[3,2-d]pyrimidine is an organic intermediate. It can be used to prepare a pyrrolo[3,2-d]pyrimidinone analogue, which is a potent DPP-IV inhibitor that is able to effectively lower blood glucose without causing risks such as weight gain and hypoglycaemia, and achieve prolonged therapeutic control of blood glucose.