CAS 179324-87-9

Chemistry, 4 End Use API, 8 Related Intermediates

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Also known as: 179324-87-9, (ar,3as,4s,6s,7ar)-hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-trifluoroacetate, (r)-boroleucine-(1s,2s,3r,5s)-(+)-pinanediol ester trifluoroacetate, (r)-boroleu-(+)-pinanediol-cf3cooh, (alphar)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate trifluoroacetic acid salt, (1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid

Molecular Formula

C₁₇H₂₉BF₃NO₄

Molecular Weight

379.2 g/mol

InChI Key

SRFQKJZNJYTMNI-CDVUYJLHSA-N

1 2D Structure

CAS 179324-87-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid

2.1.2 InChI

InChI=1S/C15H28BNO2.C2HF3O2/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16;3-2(4,5)1(6)7/h9-13H,6-8,17H2,1-5H3;(H,6,7)/t10-,11-,12+,13-,15-;/m0./s1

2.1.3 InChI Key

SRFQKJZNJYTMNI-CDVUYJLHSA-N

2.1.4 Canonical SMILES

B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC(C)C)N.C(=O)(C(F)(F)F)O

2.1.5 Isomeric SMILES

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)N.C(=O)(C(F)(F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 179324-87-9

2. (ar,3as,4s,6s,7ar)-hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-trifluoroacetate

3. (r)-boroleucine-(1s,2s,3r,5s)-(+)-pinanediol Ester Trifluoroacetate

4. (r)-boroleu-(+)-pinanediol-cf3cooh

5. (alphar)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetic Acid Salt

6. (1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic Acid

7. (r)-3-methyl-1-((3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine 2,2,2-trifluoroacetate

8. (1r)-(s)-pinanediol 1-ammonium Trifluoroacetate-3-methylbutane-1-boronate

9. Mfcd10566030

10. Amy4256

11. Dtxsid00658025

12. (1r)-(s)-pinanediol 1-amino-3-methylbutane-1-boronate Trifluoroacetate, 99%

13. (r)-3-methyl-1-[(3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methano-1,3,2-benzodioxaborol-2-yl]-1-butanamine 2,2,2-trifluoroacetate

14. Act03743

15. Akos015896703

16. Ac-2355

17. Bs-2025

18. Cs-w019140

19. (r)-boroleu-(+)-pinanediol Tfa

20. 4,6-methano-1,3,2-benzodioxaborole-2-methanamine, Hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-, (alphar,3as,4s,6s,7ar)-, 2,2,2-trifluoroacetate (1:1)

21. (r)-boroleu-(+)-pinanedioltrifluoroacetate

22. 324p879

23. A846442

24. Q-102518

25. (?r)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetic Acid Salt

26. (1r)-(s)-pinanediol-1-amino-3-methylbutane-1-boronate, Trifluoroacetate

27. (r)-(1s,2s,3r,5s)-pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetate

28. (1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decan-4-yl]butan-1-amine; Trifluoroacetic Acid

29. (ar,3as,4s,6s,7ar)-hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-trifluor Oacetate

30. Trifluoroacetic Acid--(1r)-3-methyl-1-[(3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-2h-4,6-methano-1,3,2-benzodioxaborol-2-yl]butan-1-amine (1/1)

2.3 Create Date

2009-11-02

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₉BF₃NO₄
Molecular Weight	379.2 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	379.2141731 g/mol
Monoisotopic Mass	379.2141731 g/mol
Topological Polar Surface Area	81.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	457
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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We are one of the well-known manufacturers of key APIs & intermediates in China, with 20 years of experie...

We are one of the well-known manufacturers of key APIs & intermediates in China, with 20 years of experience & presence in 20+ countries. At Boyuan, we are committed to providing high-quality products & services. Formerly known as “Jinan Boyuan Chemical Co., Ltd” & “Shandong Boyuan Chemical Co., Ltd.” Boyuan was founded in June 2001. We have 2 manufacturing plants in the cities of Jiyang & Yucheng in Shandong Province, China & both are in line with the GMP standard, following a strict quality system & conforming with international standards. Boyuan is dedicated to anti-cancer, anti-fungal & other APIs & intermediates associated.

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