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76-62-0 | 1(3H)-Isobenzofuranone, 3,3-bis(3,5-dibromo-4-hydroxyphenyl)-
CAS No: 76-62-0 Catalog No: AG000U07 MDL No:
Product Description
Catalog Number:
AG000U07
Chemical Name:
1(3H)-Isobenzofuranone, 3,3-bis(3,5-dibromo-4-hydroxyphenyl)-
CAS Number:
76-62-0
Molecular Formula:
C20H10Br4O4
Molecular Weight:
633.9070
IUPAC Name:
3,3-bis(3,5-dibromo-4-hydroxyphenyl)-2-benzofuran-1-one
InChI:
InChI=1S/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
InChI Key:
OBRGVMYQZVQHGO-UHFFFAOYSA-N
SMILES:
O=C1OC(c2c1cccc2)(c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O
EC Number:
200-974-9
UNII:
YZ4HT20I0V
NSC Number:
21261
Properties
Complexity:
551
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
633.727g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
633.912g/mol
Monoisotopic Mass:
629.731g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
Literature
| Title | Journal |
|---|---|
| Structure-guided design, synthesis, and evaluation of salicylic acid-based inhibitors targeting a selectivity pocket in the active site of human 20alpha-hydroxysteroid dehydrogenase (AKR1C1). | Journal of medicinal chemistry 20090528 |
| Selective and potent inhibitors of human 20alpha-hydroxysteroid dehydrogenase (AKR1C1) that metabolizes neurosteroids derived from progesterone. | Chemico-biological interactions 20030201 |
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