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2-(Methoxycarbonyl)-3-Methylpyridine 1-oxide
CAS:
878207-91-1
MW:
167.164
MF:
C8H9NO3
 
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Names and ldentifier
Computational chemical data
Realated Product Infomation
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;
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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
878207-91-1
Total: 1 Synthesis Route
59718-84-2
45 Suppliers
878207-91-1
1 Suppliers
3. Precursor and Product
precursor:
59718-84-2
product:
878207-92-2
1167056-52-1
4. Computed Properties
Molecular Weight:
167.164g/mol
Molecular Formula:
C
8
H
9
NO
3
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
Shanghai SummerPharm Tech Co.,Ltd
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Update Time:
2019/04/01
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6. Realated Product Infomation
4-METHYLPYRIDINE-N-OXIDE
cas:20364-30-1
5-BROMO-2-METHYLPYRIDINE N-OXIDE
cas:31181-64-3
3,4-DIMETHOXY-2-METHYLPYRIDINE N-OXIDE
cas:72830-07-0
2-Chloro-3-methylpyridine 1-oxide
cas:91668-83-6
2-Bromo-4-methylpyridine N-oxide
cas:17117-12-3
2-Chloro-4-Methylpyridine 1-oxide
cas:52313-61-8
1. Names and Identifiers
1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles
2.
Synthesis Route
3.
Precursor and Product
4.
Computational chemical data
5.
Toltal 1 Suppliers
6.
Realated Product Infomation
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