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179324-87-9

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179324-87-9 Structure

179324-87-9 Structure
IdentificationMore
[Name]

(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
[CAS]

179324-87-9
[Synonyms]

(1R)-(S)-PINANEDIOL 1-AMMONIUM TRIFLUOROACETATE-3-METHYLBUTANE-1-BORONATE
(R)-BoroLeu-(+)-Pinanediol-CF3COOH
(R)-BoroLeu-(+)-Pinanediol-CF3CO2H
(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
[EINECS(EC#)]

2017-001-1
[Molecular Formula]

C17H29BF3NO4
[MDL Number]

MFCD10566030
[MOL File]

179324-87-9.mol
[Molecular Weight]

379.23
Chemical PropertiesBack Directory
[Melting point ]

157-159°C
[storage temp. ]

Inert atmosphere,2-8°C
[solubility ]

Ethanol (Slightly), Methanol (Slightly)
[form ]

Solid
[color ]

White to Off-White
[Optical Rotation]

Consistent with structure
[InChI]

InChI=1/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-;/s3
[InChIKey]

SRFQKJZNJYTMNI-XXOUUVOINA-N
[SMILES]

C(F)(F)(F)C(=O)O.C[C@@]12OB([C@@H](N)CC(C)C)O[C@]1([H])C[C@]1([H])C[C@@]2([H])C1(C)C |&1:8,11,18,21,24,r|
[CAS DataBase Reference]

179324-87-9(CAS DataBase Reference)
Hazard InformationBack Directory
[Chemical Properties]

White Solid
[Uses]

Bortezomib (B675700) intermediate. A boronic acid dipeptide derivative as proteasome inhibitors.
[Uses]

Bortezomib intermediate
[Pharmaceutical Applications]

(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 is a intermediate of Bortezomib, a targeted anti-cancer drug used to treat multiple myeloma and mantle cell lymphoma.
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H332-H335
[Precautionary statements ]

P261-P280-P305+P351+P338
[Risk Statements ]

36/37/38
[Safety Statements ]

26-36/37/39
[WGK Germany ]

WGK 3
[HS Code ]

29209090
[Storage Class]

11 - Combustible Solids
Spectrum DetailBack Directory
[Spectrum Detail]

(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(179324-87-9)1HNMR
(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(179324-87-9)13CNMR
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