Ethyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate

HCID 54676534

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Grundinformationen

CAS: 10350-10-4
Standard-SMILES: CCOC(=O)c1c(O)cc(C)[nH]c1=O
InChIKey: CMCZAWPDHHYFPU-UHFFFAOYSA-N
Summenformel: C9H11NO4
Durchschnittliche Molmasse: 197,19 g/mol
Monoisotopische Masse: 197,06880783

Namen und Bezeichner

Bevorzugter Name: Ethyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate
IUPAC: ethyl 4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate
Englischer Name: Ethyl 2,4-dihydroxy-6-methyl-3-pyridinecarboxylate
Summenformel: C9H11NO4
Molmasse: 197.19

Namen und Synonyme

Ethyl 2,4-dihydroxy-6-methylnicotinateethyl 2,4-dihydroxy-6-methylpyridine-3-carboxylateDTXSID70908448RefChem:593472DTXCID401337529674-869-5676-990-970254-52-310350-10-4Ethyl 2,4-dihydroxy-6-methyl-3-pyridinecarboxylateethyl 4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylateMFCD02929397

Weitere Namen anzeigen

BUTTPARK 153\57-17Ethyl2,4-dihydroxy-Quinidine Impurity 19Ethy 2,4-Dihydroxy-6-MethylnicotinateEthyl2,4-Dihydroxy-6-methylnicotinate>Ethyl 2,4-dihydroxy-6-methylnicotinate 97%ETHYL 2,4-DIHYDROXY-6-METHYL-3-PYRIDINECARBONATEEthyl 2,4-dihydrOxy-6-methy3-pyridinecarBOxylate

MLS000737690ethyl 4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate2,4-dihydroxy-6-methyl-nicotinic acid ethyl esterMFCD00205625SY020959ethyl 4-hydroxy-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxylateEthyl 2,4-dihydroxy-6-methylnicotinate, AldrichCPR2,4-Dihydroxy-6-methyl-3-pyridinecarboxylic Acid Ethyl Ester

Datenbank-Bezeichner

CAS: 10350-10-4、70254-52-3
PubChem CID: 54676534
DTXSID: DTXSID70908448
ChEMBL: CHEMBL1529758
EC Number: 674-869-5、676-990-9
Nikkaji: J102.237G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 75,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 341

Experimentelle und physikochemische Eigenschaften

Solubility>29.6 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 205 °C · 205 °C
Siedepunkt: 446 · 446.0±40.0 °C(Predicted)
Dichte: 1.312 · 1.312±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 8.08 · 8.08±0.28(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C9H11NO4/c1-3-14-9(13)7-6(11)4-5(2)10-8(7)12/h4H,3H2,1-2H3,(H2,10,11,12)
InChIKey: CMCZAWPDHHYFPU-UHFFFAOYSA-N
SMILES: C1(O)=NC(C)=CC(O)=C1C(OCC)=O
CAS Datenbank: 70254 · 70254-52-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.