CAS 874290-59-2

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Also known as: 874290-59-2, N-cbz-4-amino-2-fluorophenylboronic acid, [2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid, Carbamic acid,(4-borono-3-fluorophenyl)-,c-(phenylmethyl)ester, Carbamic acid, (4-borono-3-fluorophenyl)-, c-(phenylmethyl) ester, (4-{[(benzyloxy)carbonyl]amino}-2-fluorophenyl)boronic acid

Molecular Formula

C₁₄H₁₃BFNO₄

Molecular Weight

289.07 g/mol

InChI Key

MPXQYNYBUZHTMR-UHFFFAOYSA-N

1 2D Structure

CAS 874290-59-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid

2.1.2 InChI

InChI=1S/C14H13BFNO4/c16-13-8-11(6-7-12(13)15(19)20)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)

2.1.3 InChI Key

MPXQYNYBUZHTMR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

B(C1=C(C=C(C=C1)NC(=O)OCC2=CC=CC=C2)F)(O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 874290-59-2

2. N-cbz-4-amino-2-fluorophenylboronic Acid

3. [2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic Acid

4. Carbamic Acid,(4-borono-3-fluorophenyl)-,c-(phenylmethyl)ester

5. Carbamic Acid, (4-borono-3-fluorophenyl)-, C-(phenylmethyl) Ester

6. (4-{[(benzyloxy)carbonyl]amino}-2-fluorophenyl)boronic Acid

7. Schembl2174663

8. Amino-2-fluorophenylboronic Acid

9. Bcp09830

10. Cs-m1460

11. Akos027339022

12. Carbamic Acid, (4-borono-3-fluorophenyl)-, C-(phenylmethyl) Ester (9ci)

13. Zinc203697597

14. Cs-13314

15. Db-119920

16. Ft-0697128

17. A851893

18. 4-(benzyloxycarbonylamino)-2-fluorophenylboronicacid

19. (4-(((benzyloxy)carbonyl)amino)-2-fluorophenyl)boronicacid

20. 4-(benzyloxycarbonylamino)-2-fluorophenylboronic Acid

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₃BFNO₄
Molecular Weight	289.07 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	289.0921662 g/mol
Monoisotopic Mass	289.0921662 g/mol
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	339
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