CAS 20928-63-6 3-Methoxy-2-pyridone (HCID 88731)

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Basic information

CAS: 20928-63-6
Standard SMILES: COc1ccc[nH]c1=O
InChIKey: LKIMDXQLHFCXQF-UHFFFAOYSA-N
Molecular formula: C6H7NO2
Average molar mass: 125.13 g/mol
Monoisotopic mass: 125.04767846

Names & identifiers

Preferred name: 3-Methoxy-2-pyridone
IUPAC: 3-methoxy-1H-pyridin-2-one
English name: 2-Hydroxy-3-methoxypyridine
Molecular formula: C6H7NO2
Molecular weight: 125.13

Names & synonyms

20928-63-63-methoxy-1H-pyridin-2-one2(1H)-Pyridinone, 3-methoxy-3-methoxypyridin-2(1H)-one3-Methoxy-2-pyridone3-Methoxy-2(1H)-pyridinoneB49SC5Y96ANSC-282188DTXSID80175088EINECS 244-116-1NSC 282188AI3-62218

Show more names

3-Methoxy-2(1H<3-Methoxy-2-pyridinol3-Methoxypyridine-2-ol3-METHOXY-(1H)-PYRIDONE3-METHOXYPYRIDIN-2-ONE

RefChem:503084DTXCID1097579244-116-1InChI=1/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,83-methoxypyridin-2-ol3-Methoxy-2(1H)-pyridone2-Hydroxy-3-methoxypyridine95907-05-4

Database identifiers

CAS: 20928-63-6
PubChem CID: 88731
DTXSID: DTXSID80175088
ChEMBL: CHEMBL1876828
UNII: B49SC5Y96A
EC Number: 244-116-1
Nikkaji: J225.363A

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 115 · 115-117 °C(lit.)
Boiling point: 354.2 · 354.2±42.0 °C(Predicted)
Density: 1.16 · 1.16±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: Powder or Crystalline Powder
pka: 12.48 · 12.48±0.10(Predicted)
color: White to brown
BRN: 1447118 · 1447118
InChI: 1S/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
InChIKey: LKIMDXQLHFCXQF-UHFFFAOYSA-N
SMILES: COC1=CC=CNC1=O
CAS DataBase Reference: 20928 · 20928-63-6(CAS DataBase Reference)
FDA UNII: 49 SC5Y96A · B49SC5Y96A
NIST Chemistry Reference: 3 · 3-Methoxy-2(1h)-pyridone(20928-63-6)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (86.7%): 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (86.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933599590
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-Methoxy-2(1H)-pyridone was used in synthesis of azabenzoisocoumarins by double ipso substitutions. It was used as the starting reagent during the total synthesis of cepabactin.