3-Methoxy-2-methyl-1H-pyridin-4-one

HCID 323424CAS 53603-11-5

Substructure search Find similar structures

Basic information

Standard SMILES: COc1c(C)[nH]ccc1=O
InChIKey: GNWSQENQZGWCSW-UHFFFAOYSA-N
Molecular formula: C7H9NO2
Average molar mass: 139.15 g/mol
Monoisotopic mass: 139.06332853

Names & identifiers

Preferred name: 3-Methoxy-2-methyl-1H-pyridin-4-one
IUPAC: 3-methoxy-2-methyl-1H-pyridin-4-one
English name: 3-Methoxy-2-methyl-1H-pyridin-4-one
Molecular formula: C7H9NO2
Molecular weight: 139.15

Names & synonyms

3-Methoxy-2-methyl-1H-pyridin-4-oneRefChem:503067616-282-976015-11-73-methoxy-2-methylpyridin-4(1H)-one53603-11-53-Methoxy-2-methylpyridin-4-ol3-methoxy-2-methyl-pyridin-4-ol3-methoxy-2-methyl-1,4-dihydropyridin-4-oneMFCD030939943-Methoxy-2-methyl-4-pyridinol4(1H)-Pyridinone, 3-methoxy-2-methyl-

Show more names

Pantoprazole Impurity 413-methoxy-2-methyl-4-pyridone3-Methoxy-2-methylpyridin-4(1H)2-Methyl-3-methoxypyridine-4-one2-methyl-3-methoxy-4(1H)-pyridinone3-Methoxy-2-methyl-4(1H)-pyridinone3-methoxy-2-methyl-1H-pyridine-4-one

4-Pyridinol, 3-methoxy-2-methyl-3-Methoxy-2-methyl-4-(1H)-pyridoneNSC2834713-Methoxy-2-methyl-4-pyridinol #AKOS005622485SY0974263-Methoxy-2-methyl-1H-pyridin-4-one, 97%3-Methoxy-2-methyl-4(1H)-pyridone; NSC 283471

Database identifiers

CAS: 53603-11-5、76015-11-7
PubChem CID: 323424
DTXSID: DTXSID00968378
EC Number: 616-282-9
Nikkaji: J109.270G

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 156 · 156-160 °C (lit.)
Boiling point: 252.7 · 252.7±40.0 °C(Predicted)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 11.07 · 11.07±0.69(Predicted)
color: Beige
InChI: 1S/C7H9NO2/c1-5-7(10-2)6(9)3-4-8-5/h3-4H,1-2H3,(H,8,9)
InChIKey: GNWSQENQZGWCSW-UHFFFAOYSA-N
SMILES: COC1=C(C)NC=CC1=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2933399990 · 2933399990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

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 40 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933399990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-Methoxy-2-methylpyridin-4(1H)-one has been used as a reactant for the synthesis of 4-pyridone nucleoside derivatives as potential antitumor agents.