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2-(Methoxycarbonyl)-3-Methylpyridine 1-oxide structure

2-(Methoxycarbonyl)-3-Methylpyridine 1-oxide

 
1. Names and Identifiers
1.1 Name
2-(Methoxycarbonyl)-3-Methylpyridine 1-oxide
1.2 Synonyms
2-(Methoxycarbonyl)-3-Methylpyridine 1-oxide; 2-Pyridinecarboxylic acid, 3-methyl-, methyl ester, 1-oxide; 3-Methyl-1-oxy-pyridine-2-carboxylic acid methyl ester; 3-Methyl-2-pyridinecarboxylic acid 1-oxide methyl ester; methyl 3-methyl-1-oxido-pyridin-1-ium-2-carboxylate; Methyl 3-methyl-2-pyridinecarboxylate 1-oxide;
1.3 CAS No.
878207-91-1
1.4 CID
72714022
1.5 Molecular Formula
C8H9NO3
1.6 Inchi
InChI=1S/C8H9NO3/c1-6-4-3-5-9(11)7(6)8(10)12-2/h3-5H,1-2H3
1.7 InChkey
YSRBMUMDFAGAAD-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C([N+](=CC=C1)[O-])C(=O)OC
1.9 Isomers Smiles
CC1=C([N+](=CC=C1)[O-])C(=O)OC
2. Synthesis Route
878207-91-1Total: 1 Synthesis Route
 
59718-84-2
59718-84-2 45 Suppliers
 
878207-91-1
878207-91-1 1 Suppliers
3. Precursor and Product
precursor:
product:
4. Computed Properties
  • Molecular Weight:167.164g/mol
  • Molecular Formula:C8H9NO3
  • Compound Is Canonicalized:True
  • Exact Mass:0.4
  • XLogP3-AA:167.058243149
  • Monoisotopic Mass:167.058243149
  • Complexity:172
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:51.8
  • Heavy Atom Count::12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint:AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAEAAAADAjBngY+iJIYFACoAzT3TASCgCA3AiAo2CG4bNoKJvLAtbmFMQhkwAHY6QeYSAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Toltal 1 Suppliers View more
Tel: Update Time:2019/04/01
6. Realated Product Infomation
 
 
 
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