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Also known as: 223433-45-2, (2-(morpholinomethyl)phenyl)boronic acid, 2-(morpholin-4-ylmethyl)benzeneboronic acid, [2-(morpholin-4-ylmethyl)phenyl]boronic acid, [2-(morpholinomethyl)phenyl]boronic acid, Psp001

Molecular Formula

C₁₁H₁₆BNO₃

Molecular Weight

221.06 g/mol

InChI Key

DFBBOZSTIQMBLF-UHFFFAOYSA-N

1 2D Structure

PSP001

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(morpholin-4-ylmethyl)phenyl]boronic acid

2.1.2 InChI

InChI=1S/C11H16BNO3/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13/h1-4,14-15H,5-9H2

2.1.3 InChI Key

DFBBOZSTIQMBLF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

B(C1=CC=CC=C1CN2CCOCC2)(O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 223433-45-2

2. (2-(morpholinomethyl)phenyl)boronic Acid

3. 2-(morpholin-4-ylmethyl)benzeneboronic Acid

4. [2-(morpholin-4-ylmethyl)phenyl]boronic Acid

5. [2-(morpholinomethyl)phenyl]boronic Acid

6. Psp001

7. 2-(n-morpholinomethyl)phenylboronic Acid

8. Penn Chem-gam_001

9. Schembl2465626

10. Dtxsid50471367

11. Mfcd01319041

12. Akos004113879

13. Zinc169747948

14. Ab08865

15. Am86775

16. Ps-9637

17. (2-(morpholinomethyl)phenyl)boronicacid

18. Ncgc00249535-01

19. Cs-0156644

20. Ft-0735417

21. 2-[(morpholin-4-yl)methyl]benzeneboronic Acid

22. F10124

23. F30132

24. (2-((morpholine-4-yl)methyl)phenyl)boronic Acid

25. {2-[(morpholin-4-yl)methyl]phenyl}boronic Acid

26. 433m452

27. A878596

28. 2-(4-morpholinylmethyl)phenylboronic Acid, Aldrichcpr

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₆BNO₃
Molecular Weight	221.06 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	221.1223235 g/mol
Monoisotopic Mass	221.1223235 g/mol
Topological Polar Surface Area	52.9 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	209
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