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Home> Encyclopedia >   /  Chemical Auxiliary Agent  /  Others  /  Laboratory Chemicals  /  Custom Manufacturing  /  glycosides
 2-Isopropoxy-5-(trifluoromethyl)pyridine-3-boronic acid  structure
 2-Isopropoxy-5-(trifluoromethyl)pyridine-3-boronic acid  structure

2-Isopropoxy-5-(trifluoromethyl)pyridine-3-boronic acid

Iupac Name:[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CAS No.:35286-58-9
Molecular Weight:766.966
1. Names and Identifiers
1.1 Name
2-Isopropoxy-5-(trifluoromethyl)pyridine-3-boronic acid
1.2 Synonyms

(2-Isopropoxy-5-(trifluoromethyl)-pyridin-3-yl)boronic acid 2-Isopropoxy-5-(trifluoromethyl)pyridine-3-boronic acid Boronic acid, B-[2-(1-methylethoxy)-5-(trifluoromethyl)-3-pyridinyl]-

1.3 CAS No.
35286-58-9
1.4 CID
71609288
1.5 Molecular Formula
C9H14BNO3 (isomer)
1.6 Inchi
InChI=1S/C41H66O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,20,22-34,42-48,50H,9-19H2,1-7H3/t20-,22+,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,37+,38-,39-,40-,41+/m1/s1
1.7 InChkey
WCHBFWOEFOZHMK-MLHVESHNSA-N
1.8 Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
1.9 Isomers Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
198-202 °C
3.2 StorageTemp
Refrigerated.
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:766.966g/mol
  • Molecular Formula:C9H14BNO3
  • Compound Is Canonicalized:True
  • Exact Mass:766.45
  • Monoisotopic Mass:766.45
  • Complexity:1470
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:216A^2
  • Heavy Atom Count:54
  • Defined Atom Stereocenter Count:19
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAACAAAD1SwgAMCCAAABgCI AiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFwAAPAAPK6PyPgAAAAAAAAADAAAYAADAAAAAAAAAA AA==
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