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204499-49-0 | Acetamide, N-[2-(6-amino-4-bromo-2H-benzotriazol-2-yl)-5-[bis(2-methoxyethyl)amino]-4-methoxyphenyl]-
CAS No: 204499-49-0 Catalog No: AG0029J5 MDL No:
Product Description
Catalog Number:
AG0029J5
Chemical Name:
Acetamide, N-[2-(6-amino-4-bromo-2H-benzotriazol-2-yl)-5-[bis(2-methoxyethyl)amino]-4-methoxyphenyl]-
CAS Number:
204499-49-0
Molecular Formula:
C21H27BrN6O4
Molecular Weight:
507.3809
IUPAC Name:
N-[2-(6-amino-4-bromobenzotriazol-2-yl)-5-[bis(2-methoxyethyl)amino]-4-methoxyphenyl]acetamide
InChI:
InChI=1S/C21H27BrN6O4/c1-13(29)24-16-11-19(27(5-7-30-2)6-8-31-3)20(32-4)12-18(16)28-25-17-10-14(23)9-15(22)21(17)26-28/h9-12H,5-8,23H2,1-4H3,(H,24,29)
InChI Key:
MGKDDXQAMZRDTN-UHFFFAOYSA-N
SMILES:
COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)cc(cc2Br)N)CCOC
Properties
Complexity:
597
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
506.128g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
507.389g/mol
Monoisotopic Mass:
506.128g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Isolation and identification of non-chlorinated phenylbenzotriazole (non-ClPBTA)-type mutagens in the Ho River in Shizuoka Prefecture, Japan. | Mutation research 20061030 |
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