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[ CAS No. 13534-98-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13534-98-0
Chemical Structure| 13534-98-0
Structure of 13534-98-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13534-98-0 ]

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Product Details of [ 13534-98-0 ]

CAS No. :13534-98-0 MDL No. :MFCD02068297
Formula : C5H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :DDQYSZWFFXOXER-UHFFFAOYSA-N
M.W : 173.01 Pubchem ID :26095
Synonyms :

Calculated chemistry of [ 13534-98-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.34
TPSA : 38.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.69 mg/ml ; 0.00978 mol/l
Class : Soluble
Log S (Ali) : -1.26
Solubility : 9.49 mg/ml ; 0.0549 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.531 mg/ml ; 0.00307 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 13534-98-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13534-98-0 ]

* 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.

  • Downstream synthetic route of [ 13534-98-0 ]

[ 13534-98-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 13534-90-2 ]
  • [ 13534-98-0 ]
  • 2
  • [ 13534-90-2 ]
  • ammonium hydroxide [ No CAS ]
  • [ 13534-98-0 ]
  • 3
  • [ 70298-89-4 ]
  • [ 13534-98-0 ]
  • 4
  • [ 13534-98-0 ]
  • [ 24424-99-5 ]
  • [ 257937-08-9 ]
YieldReaction ConditionsOperation in experiment
70% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 48h; tert-Butyl 3-bromopyridin-4-ylcarbamate To a solution of 4-amino-3-bromopyridine (1.0 g, 5.78 mmol) in THF (10 mL), DIPEA (1.1 mL, 6.36 mmol) and (Boc)20 (1.39 g, 6.36 mmol) were added. The reaction mixture was stirred at rt. for two days. It was then quenched with 1N HCl solution and extracted with ethyl acetate (2*50 mL). The organic layers were combined, dried (MgSO4), filtered and concentrated to give tert-butyl 3-bromopyridin-4-ylcarbamate as a yellowish thick oil, (1.1 g, 70% yield). MS m/z 273,275(MH+); 1H NMR (300 MHz, CDCl3)delta ppm 1.51 (s, 9 H) 7.14 (s, 1 H) 8.12 (d, J=5.49 Hz, 1 H) 8.34 (d, J=5.86 Hz, 1 H) 8.55 (s, 1 H).
37 g With triethylamine; In tetrahydrofuran; for 2h; To stirred a solution of 4-amino 3-bromo pyridine (10.0 g, 57.803 mmol) in THF (500 ml) were added triethylamine (8.8 g, 86.705 mmol) and Boc anhydride (37.89 g, 173.410 mmol). The reaction mixture was stirred for 2 h, before pouring into water (700 ml) and extracted with EtOAc (500 ml x 2), yielding ie/f-butyl (3- bromopyridin-4-yl)carbamate (37.0 g, 136.029 mmol). MS: 274.95 (M+2).
  • 5
  • [ 13534-98-0 ]
  • [ 70298-89-4 ]
  • 6
  • [ 13534-98-0 ]
  • [ 151169-74-3 ]
  • 3-(2,3-dichlorophenyl)pyridin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With potassium fluoride; tris-(dibenzylideneacetone)dipalladium(0); tri tert-butylphosphoniumtetrafluoroborate; In tetrahydrofuran; water; at 110℃; 3-Bromopyridin-4-amine, 2.00 g (11.6 mmol), 2,3-dichlorophenylboronic acid, 3.30 g (17.3 mmol), tris(dibenzylideneacetone)dipalladium, 530 mg (0.6 mmol), tri-tert-butylphosphine tetrafluoroborate, 335 mg (1.2 mmol), and potassium fluoride, 2.00 g (34.7 mmol), were dissolved in 40 mL of tetrahydrofuran and 10 mL of water. The mixture was stirred at 110 C overnight. The solvent was removed in vacuo. Water was added, the mixture was extracted with ethyl acetate and the combined organic phase was dried over anhydrous sodium sulfate. The solvent was removed in vacuo and the residue was purified with silica gel column chromatography (dichloromethane / methanol = 20: 1) to give 1.90 g (59%) of the product as a yellow solid. LC-MS (Method M33): Rt = 1.22 min; m/z = 239 (M+l)+.
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