CAS 1383385-64-5

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

2.1.2 InChI

InChI=1S/C18H21BN2O3/c1-17(2)18(3,4)24-19(23-17)14-10-8-13(9-11-14)16(22)21-15-7-5-6-12-20-15/h5-12H,1-4H3,(H,20,21,22)

2.1.3 InChI Key

BFQWQKOPPQDARN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)NC3=CC=CC=N3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1383385-64-5

2. N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

3. N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzamide

4. Schembl10366689

5. Amy12401

6. Mfcd22124426

7. Zb1409

8. Zinc204728403

9. Sb18333

10. Ac-30656

11. Bs-15287

12. Db-109903

13. Cs-0160418

2.3 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₁BN₂O₃
Molecular Weight	324.2 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	324.1645227 g/mol
Monoisotopic Mass	324.1645227 g/mol
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	445
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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