CAS 850568-25-1

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2 End Use APIs
14 Related Intermediates

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Also known as: 850568-25-1, (4-(pyridin-2-ylcarbamoyl)phenyl)boronic acid, 4-(pyridin-2-yl-aminocarbonyl)benzeneboronic acid, [4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid, {4-[(pyridin-2-yl)carbamoyl]phenyl}boronic acid, [4-[(pyridin-2-yl)carbamoyl]phenyl]boronic acid

Molecular Formula

C₁₂H₁₁BN₂O₃

Molecular Weight

242.04 g/mol

InChI Key

LEAZDTWQWNXKJM-UHFFFAOYSA-N

1 2D Structure

CAS 850568-25-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(pyridin-2-ylcarbamoyl)phenyl]boronic acid

2.1.2 InChI

InChI=1S/C12H11BN2O3/c16-12(15-11-3-1-2-8-14-11)9-4-6-10(7-5-9)13(17)18/h1-8,17-18H,(H,14,15,16)

2.1.3 InChI Key

LEAZDTWQWNXKJM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

B(C1=CC=C(C=C1)C(=O)NC2=CC=CC=N2)(O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 850568-25-1

2. (4-(pyridin-2-ylcarbamoyl)phenyl)boronic Acid

3. 4-(pyridin-2-yl-aminocarbonyl)benzeneboronic Acid

4. [4-(pyridin-2-ylcarbamoyl)phenyl]boronic Acid

5. {4-[(pyridin-2-yl)carbamoyl]phenyl}boronic Acid

6. [4-[(pyridin-2-yl)carbamoyl]phenyl]boronic Acid

7. 4-(2-pyridylcarbamoyl)benzeneboronic Acid

8. Schembl12419393

9. Dtxsid00657275

10. Amy12404

11. Bcp20516

12. Mfcd06659876

13. Akos015854354

14. Zinc169745545

15. Ab26533

16. Fd10192

17. Ncgc00249496-01

18. Ac-31345

19. As-55282

20. 4-(pyridin-2-ylcarbamoyl)phenylboronic Acid

21. Cs-0054526

22. 4-(?i/-2-?)?eo????"h

23. 4-(pyridin-2-yl-aminocarbonyl)benzeneboronic Aci

24. A853731

25. 4-(2-pyridylaminocarbonyl)phenylboronic Acid

26. (4-(pyridin-2-ylcarbamoyl)phenyl)boronicacid

27. 4-(pyridin-2-ylcarbamoyl)phenylboronic Acid;(4-(pyridin-2-ylcarbamoyl)phenyl)boronic Acid

2.3 Create Date

2009-07-21

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₁BN₂O₃
Molecular Weight	242.04 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	242.0862724 g/mol
Monoisotopic Mass	242.0862724 g/mol
Topological Polar Surface Area	82.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	281
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