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Home> Encyclopedia >   /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceutical Intermediates  /  Others  /  Organic Intermediate  /  Pharmaceutical
2,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine structure
2,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine structure

2,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

CAS No.:59-23-4
Molecular Weight:180.15588
1. Names and Identifiers
1.1 Name
2,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
1.2 Synonyms

2,3-Dimethylpyridine-4-boronic acid pinacol ester EOS-61363 Pyridine, 2,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

1.3 CAS No.
59-23-4
1.4 CID
6036
1.5 Molecular Formula
C10H16N2O2 (isomer)
1.6 Inchi
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1
1.7 InChkey
WQZGKKKJIJFFOK-SVZMEOIVSA-N
1.8 Canonical Smiles
C(C1C(C(C(C(O1)O)O)O)O)O
1.9 Isomers Smiles
C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O
2. Properties
3.1 Melting point
165-168℃
3.1 Refractive index
80 ° (C=10, H2O)
3.1 Precise Quality
180.06300
3.1 PSA
110.38000
3.1 logP
-3.22140
3.1 pKa
5.43±0.20(Predicted)
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
S22;S24/25
4.1 WGK Germany
3
4.1 RTECS
LW5490000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:180.15588g/mol
  • Molecular Formula:C10H16N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.6
  • Exact Mass:180.06338810
  • Monoisotopic Mass:180.06338810
  • Complexity:151
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:110
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • I drew the conformer (below) and I'm wondering if this is the most stable chair conformation. Three of the bonds are equatorial so it looks like the most stable to me.
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