CAS 488847-28-5 Orm-10103 (HCID 17978512)

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Grundinformationen

CAS: 488847-28-5
Standard-SMILES: O=[N+]([O-])c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1
InChIKey: GZONLGPIHCCJOI-UHFFFAOYSA-N
Summenformel: C20H16N2O4
Durchschnittliche Molmasse: 348,4 g/mol
Monoisotopische Masse: 348,11100699

Namen und Bezeichner

Bevorzugter Name: Orm-10103
IUPAC: 5-nitro-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine
Englischer Name: 2-[(3,4-Dihydro-2-phenyl-2H-1-benzopyran-6-yl)oxy]-5-nitro-pyridine
Summenformel: C20H16N2O4
Molmasse: 348.35

Namen und Synonyme

ORM-10103488847-28-55-nitro-2-(2-phenylchroman-6-yl)oxypyridineRefChem:9282845-nitro-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine5-Nitro-2-(2-phenylchroman-6-yloxy)pyridinePyridine, 2-[(3,4-dihydro-2-phenyl-2H-1-benzopyran-6-yl)oxy]-5-nitro-5-Nitro-2-((2-phenylchroman-6-yl)oxy)pyridineGTPL6481orb1708970SCHEMBL4361661SCHEMBL30540995

Weitere Namen anzeigen

ORM 10103,ORM10103ORM-10103 >=98% (HPLC)ORM-10103, 10 mM in DMSO2-[(3,4-Dihydro-2-phenyl-2H-1-benzopyran-6-yl)oxy]-5-nitro-pyridine

DTXSID10591873GZONLGPIHCCJOI-UHFFFAOYSA-NGLXC-03793NUA847285-Nitro-2-[(2-phenyl-3,4-dihydro-2H-1-benzopyran-6-yl)oxy]pyridineMFCD28016589AKOS040733925ORM-10103?

Datenbank-Bezeichner

CAS: 488847-28-5
PubChem CID: 17978512
DTXSID: DTXSID10591873

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,4
Polarare Oberfläche (TPSA): 77,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 26
Formalladung: 0
Komplexität: 477

Physikochemische Eigenschaften

Siedepunkt: 515.1 · 515.1±50.0 °C(Predicted)
Dichte: 1.303 · 1.303±0.06 g/cm3(Predicted)
storage temp.: room temp
Löslichkeit: 20 mg/mL, · DMSO: soluble20mg/mL, clear
Aggregatzustand: powder
pka: -0.47 · -0.47±0.22(Predicted)
Farbe: white to beige
InChI: 1S/C20H16N2O4/c23-22(24)16-7-11-20(21-13-16)25-17-8-10-19-15(12-17)6-9-18(26-19)14-4-2-1-3-5-14/h1-5,7-8,10-13,18H,6,9H2
InChIKey: GZONLGPIHCCJOI-UHFFFAOYSA-N
SMILES: [N+](=O)([O-])c1cnc(cc1)Oc2cc3c(cc2)OC(CC3)c4ccccc4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
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 OralAquatic Chronic 4