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13908-40-2 | Urea, N-(2-chloroethyl)-N'-(2,6-dimethylphenyl)-
CAS No: 13908-40-2 Catalog No: AG001A62 MDL No:
Product Description
Catalog Number:
AG001A62
Chemical Name:
Urea, N-(2-chloroethyl)-N'-(2,6-dimethylphenyl)-
CAS Number:
13908-40-2
Molecular Formula:
C11H15ClN2O
Molecular Weight:
226.7026
IUPAC Name:
1-(2-chloroethyl)-3-(2,6-dimethylphenyl)urea
InChI:
InChI=1S/C11H15ClN2O/c1-8-4-3-5-9(2)10(8)14-11(15)13-7-6-12/h3-5H,6-7H2,1-2H3,(H2,13,14,15)
InChI Key:
QURAGLSSZNXFCB-UHFFFAOYSA-N
SMILES:
ClCCNC(=O)Nc1c(C)cccc1C
NSC Number:
91736
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.087g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
226.704g/mol
Monoisotopic Mass:
226.087g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
41.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| A comparative molecular field and comparative molecular similarity indices analyses (CoMFA and CoMSIA) of N-phenyl-N'-(2-chloroethyl)ureas targeting the colchicine-binding site as anticancer agents. | Bioorganic & medicinal chemistry 20080215 |
| Alkylation potency and protein specificity of aromatic urea derivatives and bioisosteres as potential irreversible antagonists of the colchicine-binding site. | Bioorganic & medicinal chemistry 20070701 |
| Antimitotic antitumor agents: synthesis, structure-activity relationships, and biological characterization of N-aryl-N'-(2-chloroethyl)ureas as new selective alkylating agents. | Journal of medicinal chemistry 20010301 |
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