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15930-53-7 | 1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-
CAS No: 15930-53-7 Catalog No: AG001QME MDL No:MFCD00022952
Product Description
Catalog Number:
AG001QME
Chemical Name:
1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-
CAS Number:
15930-53-7
Molecular Formula:
C8H5BrO3
Molecular Weight:
229.0275
MDL Number:
MFCD00022952
IUPAC Name:
6-bromo-1,3-benzodioxole-5-carbaldehyde
InChI:
InChI=1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
InChI Key:
CSQUXTSIDQURDV-UHFFFAOYSA-N
SMILES:
O=Cc1cc2OCOc2cc1Br
NSC Number:
15639
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.942g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.029g/mol
Monoisotopic Mass:
227.942g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Virtual and biomolecular screening converge on a selective agonist for GPR30. | Nature chemical biology 20060401 |
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