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42831-50-5 | 5-Methylisoxazole-4-carboxylic acid
CAS No: 42831-50-5 Catalog No: AG003MVO MDL No:MFCD00955655
Product Description
Catalog Number:
AG003MVO
Chemical Name:
5-Methylisoxazole-4-carboxylic acid
CAS Number:
42831-50-5
Molecular Formula:
C5H5NO3
Molecular Weight:
127.0981
MDL Number:
MFCD00955655
IUPAC Name:
5-methyl-1,2-oxazole-4-carboxylic acid
InChI:
InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)
InChI Key:
VQBXUKGMJCPBMF-UHFFFAOYSA-N
SMILES:
Cc1oncc1C(=O)O
UNII:
BL2Q213Q2M
Properties
Complexity:
125
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
127.027g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
127.099g/mol
Monoisotopic Mass:
127.027g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
Literature
| Title | Journal |
|---|---|
| 5-Methyl-isoxazole-4-carboxylic acid. | Acta crystallographica. Section E, Structure reports online 20091201 |
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