CAS 19178-25-7 3H,4H-pyrido(3,4-d)pyrimidin-4-one (HCID 135567106)

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Grundinformationen

CAS: 19178-25-7
Standard-SMILES: O=c1[nH]cnc2cnccc12
InChIKey: QMOPAFMMLWUTKI-UHFFFAOYSA-N
Summenformel: C7H5N3O
Durchschnittliche Molmasse: 147,13 g/mol
Monoisotopische Masse: 147,04326178

Namen und Bezeichner

Bevorzugter Name: 3H,4H-pyrido(3,4-d)pyrimidin-4-one
IUPAC: 3H-pyrido[3,4-d]pyrimidin-4-one
Englischer Name: Pyrido[3,4-d]pyrimidin-4(3H)-one (8CI,9CI)
Summenformel: C7H5N3O
Molmasse: 147.13

Namen und Synonyme

3H,4H-pyrido[3,4-d]pyrimidin-4-one3H,4H-pyrido(3,4-d)pyrimidin-4-oneRefChem:505579695-385-019178-25-7Pyrido[3,4-d]pyrimidin-4(3H)-one3,4-Dihydropyrido[3,4-d]pyrimidin-4-one1H-pyrido[3,4-d]pyrimidin-4-one3H-pyrido[3,4-d]pyrimidin-4-oneMFCD09999183Pyrido[3,4-d]pyrimidin-4-olCHEMBL3770256

Weitere Namen anzeigen

Pyrido[3.4-d]pyrimidin-4-olPyrido[3,4-d]pyrimidin-4(3H)3,4-Dihydropyrido[3,4-D]pyrimidine-4-one

pyrido(3,4-d)pyrimidin-4(3h)-onePyrido[3,4-d]pyrimidin-4(3H)-one (8CI,9CI)N5JSCHEMBL1886926SCHEMBL3326011SCHEMBL6363594pyrido[3,4-d]pyrimidin-4-oneSCHEMBL17796138

Datenbank-Bezeichner

CAS: 19178-25-7
PubChem CID: 135567106
DTXSID: DTXSID50343499
ChEMBL: CHEMBL3770256
EC Number: 695-385-0
Nikkaji: J139.566A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 202

Physikochemische Eigenschaften

Schmelzpunkt: 305 ℃ · 305℃
Siedepunkt: 346.2 · 346.2±34.0 °C(Predicted)
Dichte: 1.47 · 1.47±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.95 · 2.95±0.20(Predicted)

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, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.