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1253654-50-0 | 4H-1-Benzopyran-3-carboxylic acid, 8-amino-4-oxo-, methyl ester
CAS No: 1253654-50-0 Catalog No: AG000NJD MDL No:MFCD16294571
Product Description
Catalog Number:
AG000NJD
Chemical Name:
4H-1-Benzopyran-3-carboxylic acid, 8-amino-4-oxo-, methyl ester
CAS Number:
1253654-50-0
Molecular Formula:
C11H9NO4
Molecular Weight:
219.1935
MDL Number:
MFCD16294571
IUPAC Name:
methyl 8-amino-4-oxochromene-3-carboxylate
InChI:
InChI=1S/C11H9NO4/c1-15-11(14)7-5-16-10-6(9(7)13)3-2-4-8(10)12/h2-5H,12H2,1H3
InChI Key:
VTRRUBUQQYWAPX-UHFFFAOYSA-N
SMILES:
COC(=O)c1coc2c(c1=O)cccc2N
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.053g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.196g/mol
Monoisotopic Mass:
219.053g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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