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137565-36-7 | 2H-1-Benzopyran-3-carboxylic acid, 5-hydroxy-4-methyl-2-oxo-, ethyl ester
CAS No: 137565-36-7 Catalog No: AG0013KL MDL No:
Product Description
Catalog Number:
AG0013KL
Chemical Name:
2H-1-Benzopyran-3-carboxylic acid, 5-hydroxy-4-methyl-2-oxo-, ethyl ester
CAS Number:
137565-36-7
Molecular Formula:
C13H12O5
Molecular Weight:
248.2314
IUPAC Name:
ethyl 5-hydroxy-4-methyl-2-oxochromene-3-carboxylate
InChI:
InChI=1S/C13H12O5/c1-3-17-12(15)11-7(2)10-8(14)5-4-6-9(10)18-13(11)16/h4-6,14H,3H2,1-2H3
InChI Key:
WWWSFTCOQSJVAL-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(=O)oc2c(c1C)c(O)ccc2
Properties
Complexity:
398
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.068g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.234g/mol
Monoisotopic Mass:
248.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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