Home Carboxys 5-isopropyl-3-phenylisoxazole-4-carboxylic acid

5-isopropyl-3-phenylisoxazole-4-carboxylic acid

CAS No.:
92029-28-2
Catalog Number:
AG01C7NK
Molecular Formula:
C13H13NO3
Molecular Weight:
231.2472
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Product Description
Catalog Number:
AG01C7NK
Chemical Name:
5-isopropyl-3-phenylisoxazole-4-carboxylic acid
CAS Number:
92029-28-2
Molecular Formula:
C13H13NO3
Molecular Weight:
231.2472
MDL Number:
MFCD19584057
IUPAC Name:
3-phenyl-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
InChI:
InChI=1S/C13H13NO3/c1-8(2)12-10(13(15)16)11(14-17-12)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,15,16)
InChI Key:
PJYJBEPCUYDILW-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(noc1C(C)C)c1ccccc1
Properties
Complexity:
274  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.09g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
231.251g/mol
Monoisotopic Mass:
231.09g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  
Properties