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835594-22-4 | Benzoic acid, 4-[5-(2-hydroxyethyl)-3-isoxazolyl]-, methyl ester
CAS No: 835594-22-4 Catalog No: AG004ZMY MDL No:
Product Description
Catalog Number:
AG004ZMY
Chemical Name:
Benzoic acid, 4-[5-(2-hydroxyethyl)-3-isoxazolyl]-, methyl ester
CAS Number:
835594-22-4
Molecular Formula:
C13H13NO4
Molecular Weight:
247.2466
IUPAC Name:
methyl 4-[5-(2-hydroxyethyl)-1,2-oxazol-3-yl]benzoate
InChI:
InChI=1S/C13H13NO4/c1-17-13(16)10-4-2-9(3-5-10)12-8-11(6-7-15)18-14-12/h2-5,8,15H,6-7H2,1H3
InChI Key:
RWMVUSBHBRVSOA-UHFFFAOYSA-N
SMILES:
OCCc1onc(c1)c1ccc(cc1)C(=O)OC
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.084g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
247.25g/mol
Monoisotopic Mass:
247.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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