N(1)-methyl-2-pyridone-5-carboxylic acid

HCID 592704CAS 3719-45-7

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Grundinformationen

Standard-SMILES: Cn1cc(C(=O)O)ccc1=O
InChIKey: RGZCKPXTNJAWMR-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259309

Namen und Bezeichner

Bevorzugter Name: N(1)-methyl-2-pyridone-5-carboxylic acid
IUPAC: 1-methyl-6-oxopyridine-3-carboxylic acid
Englischer Name: 1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

3719-45-7NMPCAN(1)-Methyl-2-pyridone-5-carboxylic acidDTXSID80190675RefChem:160622DTXCID201131661-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acidNUDIFLORIC ACID1-methyl-6-oxopyridine-3-carboxylic acidMFCD000310021-Methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid1,2-DIHYDRO-1-METHYL-2-OXOPYRIDINE-5-CARBOXYLIC ACID

Weitere Namen anzeigen

1,2-dihydro-1-Methyl-2-ox...6-keto-1-methyl-nicotinic acid1-Methyl-6-pyridone-3-carboxylic acid1-Methylpyridin-2-one-5-carboxylic Acid1-methyl-6-oxo-3-pyridinecarboxylic acid1-methyl-6-oxo-pyridine-3-carboxylic acid

3-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-1-methyl-6-oxohydropyridine-3-carboxylic acid1,6-DIHYDRO-1-METHYL-6-OXO-3-PYRIDINECARBOXYLIC ACID1,6-Dihydro-1-methyl-6-oxo-3-pyridinecarboxylic Acid; Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic Acid; 1-Methyl-6-pyridone-3-carboxylic Acid; 1-Methylpyridin-2-one-5-carboxylic AcidSCHEMBL4801371-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylicacidorb1220593orb1300291

Datenbank-Bezeichner

CAS: 3719-45-7
PubChem CID: 592704
DTXSID: DTXSID80190675
EC Number: 621-791-4
Nikkaji: J2.822.152E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 57,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 265

Physikochemische Eigenschaften

Schmelzpunkt: 240 · 240-245°C
Siedepunkt: 329.6 · 329.6±35.0 °C(Predicted)
Dichte: 1.381 · 1.381±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Dichloromethane, Methanol
Aggregatzustand: Solid
pka: 3.85 · 3.85±0.50(Predicted)
Farbe: White
InChI: InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)
InChIKey: RGZCKPXTNJAWMR-UHFFFAOYSA-N
SMILES: C1N(C)C(=O)C=CC=1C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 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.