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1375064-41-7 | 3-Isoxazolecarboxylic acid, 5-(4-cyanophenyl)-, methyl ester
CAS No: 1375064-41-7 Catalog No: AG0013E3 MDL No:MFCD22192328
Product Description
Catalog Number:
AG0013E3
Chemical Name:
3-Isoxazolecarboxylic acid, 5-(4-cyanophenyl)-, methyl ester
CAS Number:
1375064-41-7
Molecular Formula:
C12H8N2O3
Molecular Weight:
228.2035
MDL Number:
MFCD22192328
IUPAC Name:
methyl 5-(4-cyanophenyl)-1,2-oxazole-3-carboxylate
InChI:
InChI=1S/C12H8N2O3/c1-16-12(15)10-6-11(17-14-10)9-4-2-8(7-13)3-5-9/h2-6H,1H3
InChI Key:
LQMGDMIENOPHGD-UHFFFAOYSA-N
SMILES:
COC(=O)c1noc(c1)c1ccc(cc1)C#N
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.053g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.207g/mol
Monoisotopic Mass:
228.053g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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