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[ CAS No. 89878-14-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 89878-14-8
Chemical Structure| 89878-14-8
Structure of 89878-14-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89878-14-8 ]

CAS No. :89878-14-8 MDL No. :MFCD00012348
Formula : C9H14BN Boiling Point : -
Linear Structure Formula :- InChI Key :OJKBCQOJVMAHDX-UHFFFAOYSA-N
M.W :147.03 Pubchem ID :642851
Synonyms :

Calculated chemistry of [ 89878-14-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.97
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.183 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.138 mg/ml ; 0.000937 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0346 mg/ml ; 0.000236 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 89878-14-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89878-14-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 89878-14-8 ]
  • Downstream synthetic route of [ 89878-14-8 ]

[ 89878-14-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 89878-14-8 ]
  • [ 134363-45-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 25, p. 4357 - 4362
  • 2
  • [ 626-55-1 ]
  • [ 97-94-9 ]
  • [ 89878-14-8 ]
Reference: [1] Patent: CN106916099, 2017, A, . Location in patent: Paragraph 0070; 0071; 0072
  • 3
  • [ 626-55-1 ]
  • [ 7397-46-8 ]
  • [ 89878-14-8 ]
Reference: [1] Synlett, 2002, # 2, p. 273 - 274
[2] Organic Process Research and Development, 2003, vol. 7, # 3, p. 385 - 392
  • 4
  • [ 626-55-1 ]
  • [ 89878-14-8 ]
Reference: [1] Patent: US6316466, 2001, B1,
  • 5
  • [ 1120-87-2 ]
  • [ 89878-14-8 ]
  • [ 93830-58-1 ]
Reference: [1] Patent: US5502065, 1996, A,
  • 6
  • [ 626-55-1 ]
  • [ 109-72-8 ]
  • [ 89878-14-8 ]
Reference: [1] Patent: US5502065, 1996, A,
  • 7
  • [ 626-05-1 ]
  • [ 89878-14-8 ]
  • [ 106047-28-3 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 11, p. 4755 - 4763
[2] Patent: EP1533304, 2005, A1, . Location in patent: Page/Page column 22
  • 8
  • [ 619-58-9 ]
  • [ 89878-14-8 ]
  • [ 4385-75-5 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 15, p. 5169 - 5171
  • 9
  • [ 108-36-1 ]
  • [ 89878-14-8 ]
  • [ 265644-07-3 ]
  • [ 4422-32-6 ]
YieldReaction ConditionsOperation in experiment
70% With tetra(n-butyl)ammonium hydroxide; sodium carbonate In 1,2-dimethoxyethane; diethyl ether; water Part A
3-[3-(Tri-n-butylstannanyl)phenyl]Pyridine
A mixture of 1,3-dibromobenzene (105.0 g, 0.45 mol), diethyl(3-pyridyl)borane (30.0 g, 0.204 mol) and tetrabutylammonium hydroxide (2 ml of a 40 wt percent solution in water) in 1,2-dimethoxyethane (200 ml) and sodium carbonate (100 ml of a 2M solution) was degassed with nitrogen for 15 min before addition of tetrakis(triphenylphosphine)palladium(0) (4.5 g, 3.9 mmol).
The mixture was heated at 80° C. for 18 h, cooled to room temperature, diluted with ethyl acetate and extracted with 1M hydrochloric acid (4*250 ml).
The combined aqueous phases were made basic with solid sodium hydroxide and then extracted with diethyl ether.
The organic layer was washed with water, brine, dried over sodium sulphate and concentrated to give a yellow oil.
Purification by silica gel chromatography eluding with isohexane on a gradient of diethyl ether (10percent to 50percent) gave 3-(3-bromophenyl)pyridine (33.5 g, 70percent) as a colourless oil. 1H NMR (400 MHz, CDCl3) δH 7.28-7.40 (2H, m), 7.48-7.57 (2H, m), 7.73 (1H, t, J 2), 7.82-7.87 (1H, m), 8.62 (1H, s), 8.80 (1H, s).
Reference: [1] Patent: US2002/188000, 2002, A1,
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