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69922-28-7 | 3,4-(Methylenedioxy)phenyl isocyanate
CAS No: 69922-28-7 Catalog No: AG0034AI MDL No:MFCD01863692
Product Description
Catalog Number:
AG0034AI
Chemical Name:
3,4-(Methylenedioxy)phenyl isocyanate
CAS Number:
69922-28-7
Molecular Formula:
C8H5NO3
Molecular Weight:
163.1302
MDL Number:
MFCD01863692
IUPAC Name:
5-isocyanato-1,3-benzodioxole
InChI:
InChI=1S/C8H5NO3/c10-4-9-6-1-2-7-8(3-6)12-5-11-7/h1-3H,5H2
InChI Key:
GTTXYMVUACJZRG-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc2c(c1)OCO2
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.027g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
163.132g/mol
Monoisotopic Mass:
163.027g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
47.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Design and Synthesis of Imidazopyrimidine Derivatives as Potent iNOS Dimerization Inhibitors. | The open medicinal chemistry journal 20090101 |
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