6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido(4,3-d)pyrimidine

HCID 25324046

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Grundinformationen

CAS: 914612-23-0
Standard-SMILES: Clc1ncnc2c1CN(Cc1ccccc1)CC2
InChIKey: RPJAAZOTUXKSEV-UHFFFAOYSA-N
Summenformel: C14H14ClN3
Durchschnittliche Molmasse: 259,73 g/mol
Monoisotopische Masse: 259,08762513

Namen und Bezeichner

Bevorzugter Name: 6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido(4,3-d)pyrimidine
IUPAC: 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
Englischer Name: 6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
Summenformel: C14H14ClN3
Molmasse: 259.73

Namen und Synonyme

6-benzyl-4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine914612-23-0DTXSID106495856-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido(4,3-d)pyrimidineRefChem:307264DTXCID30600335812-446-0C14H14ClN36-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidineMFCD082739296-benzyl-4-chloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidineSCHEMBL322777

Weitere Namen anzeigen

CIVENTICHEM CV-53096-benzyl-4-chloro-56-Benzyl-4-chloro-5,6,7,8...-BENZYL-4-CHLORO-5,6,7,8-TETRAHYDROPYRIDO[4,3-D]PYRIMIDINEPyrido[4,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-6-(phenylmethyl)-6-BENZYL-4-CHLORO-5,6,7,8-TETRAHYDROPYRIDO[4,3-D]PYRIMIDINE ISO 9001：2015 REACH

MFCD14586403BCP3SCHEMBL30767848CS-D0467AKOS015851141GS-6336PB10542AC-22775

Datenbank-Bezeichner

CAS: 914612-23-0
PubChem CID: 25324046
DTXSID: DTXSID10649585
EC Number: 812-446-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 29 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 18
Formalladung: 0
Komplexität: 268

Physikochemische Eigenschaften

Siedepunkt: 396.6 · 396.6±42.0 °C(Predicted)
Dichte: 1.273 · 1.273±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 5.01 · 5.01±0.20(Predicted)
InChI: InChI=1S/C14H14ClN3/c15-14-12-9-18(7-6-13(12)16-10-17-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2
InChIKey: RPJAAZOTUXKSEV-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2CN(CC3=CC=CC=C3)CCC2=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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.