CAS 143878-29-9

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-acetamido-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate

2.1.2 InChI

InChI=1S/C12H12ClNO4/c1-6(15)14-10-7-3-4-18-11(7)8(5-9(10)13)12(16)17-2/h5H,3-4H2,1-2H3,(H,14,15)

2.1.3 InChI Key

LCPRNYGRYCDBOM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1=C(C=C(C2=C1CCO2)C(=O)OC)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 143878-29-9

2. Methyl 4-(acetylamino)-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate

3. Methyl 4-acetamido-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate

4. Methyl 4-acetamido-5-chloro-2,3-dihydrobenzo[b]furan-7-carboxylate

5. Schembl6600592

6. Dtxsid90442854

7. Methyl4-acetamido-5-chloro-2,3-dihydrobenzofuran-7-carboxylate

8. Mfcd22381061

9. Zinc39126966

10. Akos016006851

11. Ac-29986

12. Da-10277

13. Ds-18454

14. Cs-0153986

15. Ft-0749041

16. 7-benzofurancarboxylic Acid, 4-(acetylamino)-5-chloro-2,3-dihydro-, Methyl Ester

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₂ClNO₄
Molecular Weight	269.68 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	269.0454856 g/mol
Monoisotopic Mass	269.0454856 g/mol
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	349
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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