4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine

HCID 10545706

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Grundinformationen

CAS: 150728-13-5
Standard-SMILES: COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl
InChIKey: IZGOBGVYADHVKH-UHFFFAOYSA-N
Summenformel: C15H10Cl2N4O2
Durchschnittliche Molmasse: 349,2 g/mol
Monoisotopische Masse: 348,01808092

Namen und Bezeichner

Bevorzugter Name: 4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine
IUPAC: 4,6-dichloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine
Englischer Name: 4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine
Summenformel: C15H10Cl2N4O2
Molmasse: 349.17

Namen und Synonyme

150728-13-54,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine2,2'-bipyrimidine, 4,6-dichloro-5-(2-methoxyphenoxy)-SLW8S7AP2HDTXSID40441594RefChem:96626DTXCID80392415604-750-54,6-dichloro-5-(2-methoxyphenoxy)-2,2-bipyrimidineMFCD038398384,6-dichloro-5-(2-methoxy-phenoxy)-[2,2']bipyrimidinyl4,6-dichloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine

Weitere Namen anzeigen

4,6-DichBOSENTAN INTERMEDIATESBosentan interMediate (I)Bosentan Related Compound 1Bosentan Related CoMpound DIntermediate of Bosentan (I)Bosentan USP Related Compound D2,2'-Bipyrimidine,4,6-dichloro-5-(2-methoxyphenox

CS-B0151AKOS015851303Bosentan USP RC DSB579544,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-dipyrimidine2,2'-bipyrimidine,4,6-dichloro-5-(2-methoxyphenoxy)-C15H10Cl2N4O2IZGOBGVYADHVKH-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 150728-13-5
PubChem CID: 10545706
DTXSID: DTXSID40441594
UNII: SLW8S7AP2H
EC Number: 604-750-5
Nikkaji: J1.517.001H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 70 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 23
Formalladung: 0
Komplexität: 361

Physikochemische Eigenschaften

Schmelzpunkt: 157 to · 157.0 to 161.0 °C
Siedepunkt: 520.7 · 520.7±60.0 °C(Predicted)
Dichte: 1.418 · 1.418±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: -3.58 · -3.58±0.33(Predicted)
Aggregatzustand: Solid
Farbe: White to Light Brown
Major Application: pharmaceutical (small molecule)
InChI: InChI=1S/C15H10Cl2N4O2/c1-22-9-5-2-3-6-10(9)23-11-12(16)20-15(21-13(11)17)14-18-7-4-8-19-14/h2-8H,1H3
InChIKey: IZGOBGVYADHVKH-UHFFFAOYSA-N
SMILES: C1(C2=NC=CC=N2)=NC(Cl)=C(OC2=CC=CC=C2OC)C(Cl)=N1
CAS Datenbank: 150728 · 150728-13-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.

Danger

H314 (12.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.