2-Chloro-acetic Acid [3-Chloro-2-[(2-chloroacetyl)amino]phenyl]methyl Ester - CAS 910297-65-3
Catalog: |
BB070393 |
Product Name: |
2-Chloro-acetic Acid [3-Chloro-2-[(2-chloroacetyl)amino]phenyl]methyl Ester |
CAS: |
910297-65-3 |
Synonyms: |
Chloroacetic Acid [3-Chloro-2-[(2-chloroacetyl)amino]phenyl]methyl Ester |
IUPAC Name: | [3-chloro-2-[(2-chloroacetyl)amino]phenyl]methyl 2-chloroacetate |
Description: | Intermediate in the preparation of Dasatinib (D193600) and its metabolites, used in the treatment of cancers and immune diseases. |
Molecular Weight: | 310.56 |
Molecular Formula: | C11H10Cl3NO3 |
Canonical SMILES: | C1=CC(=C(C(=C1)Cl)NC(=O)CCl)COC(=O)CCl |
InChI: | InChI=1S/C11H10Cl3NO3/c12-4-9(16)15-11-7(2-1-3-8(11)14)6-18-10(17)5-13/h1-3H,4-6H2,(H,15,16) |
InChI Key: | DTQGEOWWVSUDIX-UHFFFAOYSA-N |
Solubility: | Dichloromethane, Ethyl Acetate, Methanol |
Complexity: | 301 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 308.972626 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 308.972626 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 55.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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