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113719-06-5 | Butanoic acid, 4-azido-2-nitro-, 2,6-bis(1,1-dimethylethyl)-4-methoxyphenyl ester
CAS No: 113719-06-5 Catalog No: AG0009GL MDL No:
Product Description
Catalog Number:
AG0009GL
Chemical Name:
Butanoic acid, 4-azido-2-nitro-, 2,6-bis(1,1-dimethylethyl)-4-methoxyphenyl ester
CAS Number:
113719-06-5
Molecular Formula:
C19H28N4O5
Molecular Weight:
392.4494
IUPAC Name:
(2,6-ditert-butyl-4-methoxyphenyl) 4-azido-2-nitrobutanoate
InChI:
InChI=1S/C19H28N4O5/c1-18(2,3)13-10-12(27-7)11-14(19(4,5)6)16(13)28-17(24)15(23(25)26)8-9-21-22-20/h10-11,15H,8-9H2,1-7H3
InChI Key:
WYKZJPKNYAXRDD-UHFFFAOYSA-N
SMILES:
COc1cc(c(c(c1)C(C)(C)C)OC(=O)C([N+](=O)[O-])CCN=[N+]=[N-])C(C)(C)C
Properties
Complexity:
575
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
392.206g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
392.456g/mol
Monoisotopic Mass:
392.206g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
95.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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