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13252-75-0 | 2H-1-Benzopyran-3-carboxylic acid, 4-hydroxy-2-oxo-, methyl ester
CAS No: 13252-75-0 Catalog No: AG0010S6 MDL No:
Product Description
Catalog Number:
AG0010S6
Chemical Name:
2H-1-Benzopyran-3-carboxylic acid, 4-hydroxy-2-oxo-, methyl ester
CAS Number:
13252-75-0
Molecular Formula:
C11H8O5
Molecular Weight:
220.1782
IUPAC Name:
methyl 4-hydroxy-2-oxochromene-3-carboxylate
InChI:
InChI=1S/C11H8O5/c1-15-10(13)8-9(12)6-4-2-3-5-7(6)16-11(8)14/h2-5,12H,1H3
InChI Key:
HMCBKSFXLMTMLP-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(=O)oc2c(c1O)cccc2
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.037g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.18g/mol
Monoisotopic Mass:
220.037g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Functionalized 4-hydroxy coumarins: novel synthesis, crystal structure and DFT calculations. | Molecules (Basel, Switzerland) 20110107 |
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