(3,5-Dimethyl-4-nitropyridin-2-yl)methanol

HCID 4049415CAS 149082-03-1

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Grundinformationen

Standard-SMILES: Cc1cnc(CO)c(C)c1[N+](=O)[O-]
InChIKey: KBCDOXSSYLFMHH-UHFFFAOYSA-N
Summenformel: C8H10N2O3
Durchschnittliche Molmasse: 182,18 g/mol
Monoisotopische Masse: 182,06914218

Namen und Bezeichner

Bevorzugter Name: (3,5-Dimethyl-4-nitropyridin-2-yl)methanol
IUPAC: (3,5-dimethyl-4-nitro-2-pyridinyl)methanol
Englischer Name: 3,5-Dimethyl-2-hydroxymethyl-4-nitropyridine
Summenformel: C8H10N2O3
Molmasse: 182.18

Namen und Synonyme

149082-03-1(3,5-dimethyl-4-nitropyridin-2-yl)methanol3,5-Dimethyl-4-nitro-2-pyridinemethanolDTXSID20398774RefChem:399391DTXCID50349633604-675-83,5-Dimethyl-2-hydroxymethyl-4-nitropyridine2-Pyridinemethanol, 3,5-dimethyl-4-nitro-3,5-Dimethyl-4-nitropyridine-2-methanolOmeprazole Impurity 682-(Hydroxymethyl)-3,5-dimethyl-4-nitropyridine

Weitere Namen anzeigen

Esomeprazole Impurity 633,5-Dimethyl-4-nitro pyridin-2-methanol3,5-(DIMETHYL-4-NITRO-2-PYRIDYL)METHANOL(3,5-DIMETHYL-4-NITRO-2-PYRIDYL)METHAN-&(3,5-dimethyl-4-nitro-2-pyridyl)-1-metha3,5-Dimethyl-4-nitro-2-pyridinemethanol>

MFCD034260352-hydroxymethyl-3,5-dimethyl-4-nitropyridine(3,5-dimethyl-4-nitro-2-pyridyl)methan-1-ol4-Nitro-3,5-dimethyl-2-(hydroxymethyl)pyridineUK5VP8BF45(3,5-DIMETHYL-4-NITRO-2-PYRIDYL)METHANOLSCHEMBL3089370CHEMBL4444883

Datenbank-Bezeichner

CAS: 149082-03-1
PubChem CID: 4049415
DTXSID: DTXSID20398774
ChEMBL: CHEMBL4444883
UNII: UK5VP8BF45
EC Number: 604-675-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 78,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 192

Physikochemische Eigenschaften

Schmelzpunkt: 66 · 66-70 °C (lit.)
Siedepunkt: 349.7 · 349.7±37.0 °C(Predicted)
Dichte: 1.293 · 1.293±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 12.97 · 12.97±0.10(Predicted)
Farbe: White to Gray to Brown
InChI: 1S/C8H10N2O3/c1-5-3-9-7(4-11)6(2)8(5)10(12)13/h3,11H,4H2,1-2H3
InChIKey: KBCDOXSSYLFMHH-UHFFFAOYSA-N
SMILES: Cc1cnc(CO)c(C)c1[N+]([O-])=O
CAS Datenbank: 149082 · 149082-03-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (11.1%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.