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[ CAS No. 142273-20-9 ] {[proInfo.proName]}

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Chemical Structure| 142273-20-9
Chemical Structure| 142273-20-9
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Product Details of [ 142273-20-9 ]

CAS No. :142273-20-9 MDL No. :MFCD02683595
Formula : C16H11BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :QQUXFYAWXPMDOE-UHFFFAOYSA-N
M.W : 327.18 Pubchem ID :3820
Synonyms :
NSC-664704;9-Bromopaullone;1-azakenpaullone
Chemical Name :9-Bromo-7,12-dihydrobenzo[2,3]azepino[4,5-b]indol-6(5H)-one

Calculated chemistry of [ 142273-20-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.06
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 86.73
TPSA : 44.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 3.52
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 4.36
Consensus Log Po/w : 3.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.47
Solubility : 0.0111 mg/ml ; 0.0000338 mol/l
Class : Moderately soluble
Log S (Ali) : -3.87
Solubility : 0.0445 mg/ml ; 0.000136 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.12
Solubility : 0.0000249 mg/ml ; 0.000000076 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.71

Safety of [ 142273-20-9 ]

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

Application In Synthesis of [ 142273-20-9 ]

* 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 [ 142273-20-9 ]
  • Downstream synthetic route of [ 142273-20-9 ]

[ 142273-20-9 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 16511-38-9 ]
  • [ 589-21-9 ]
  • [ 142273-20-9 ]
YieldReaction ConditionsOperation in experiment
58%
Stage #1: at 70℃; for 1 h;
Stage #2: With sulfuric acid In acetic acid at 70℃; for 1 h; 		Bromophenylhydrazine (7 mmol) was added to a suspension of 2 (1.05 g, 6 mmol) in glacial acetic acid (10 ml) and then stirred for 1 h at 70° C. After cooling down it was stirred with 0.5 ml conc. H2SO4 for 1 h at 70° C. It was allowed to cool, poured into 50 ml of 10 percent sodium acetate solution and the precipitate was drawn off. Yellow crystals. Yield: 58percent. Mp.: >330° C. (1,4-dioxane). C16H11BrN2O (327.2). IR: 3220 (NH); 1640 cm-1 (CO). 1H NMR: δ (ppm): 11.75 (s; 1H, NH), 10.05 (s; 1H, NH), 7.89 (d; 1H, J=1.5 Hz, C-8-H), 7.74 (bd; 1H, J=7.5 Hz, Ar-H), 7.41-7.34 (m; 2H, Ar-H), 7.30-7.21 (m; 3H, Ar-H), 3.50 (s; 2H, CH2).
Reference： [1] Patent: WO2004/58766, 2004, A2, . Location in patent: Page/Page column 18
[2] Patent: US2006/9445, 2006, A1, . Location in patent: Page/Page column 6
[3] Archiv der Pharmazie, 1992, vol. 325, # 5, p. 297 - 299
[4] European Journal of Medicinal Chemistry, 2010, vol. 45, # 1, p. 335 - 342
  • 2
  • [ 16511-38-9 ]
  • [ 622-88-8 ]
  • [ 142273-20-9 ]
YieldReaction ConditionsOperation in experiment
79.6%
Stage #1: at 70℃; for 3 h;
Stage #2: at 70℃; for 3 h;
Stage #3: With sodium acetate In water		 Example 3; 9-Bromo-7,12-dihydroindolo[3,2-d][1]-benzazepin-6(5H)-one (Compound 1.2); To a suspension of 1 H-[1]benzazepin-2,5(3H, 4H) -dione (0.247 g, 1.3 mmol) in acetic acid (5 ml) was added 4-bromophenylhydrazine hydrochloride (0.532 g, 2.3 mmol) and sodium acetate (0.195 g, 2.3 mmol) and stirred under argon. The mixture was heated at 70°C for 3 hours, then cooled and concentrated sulfuric acid (0.5 ml) added, before heating at 70°C for a further 3 hours. The slurry was poured into 10percent sodium acetate aqueous solution (20 ml) and the precipitate filtered to give the title compound as a cream solid (0.367 g, yield 79.6percent), mp > 300°C; 1 H- NMR (DMSO- d6,300 MHz) : No. (ppm) = 11.82 (s; 1 H), 10.1 (s; 1H), 7.89 (d; 1H), 7.74 (dd; 1H), 7.41-7.36 (m; 2H), 7.30-7.21 (m; 3H), 3.51 (s; 2H).
Reference： [1] Patent: WO2005/107471, 2005, A1, . Location in patent: Page/Page column 21
  • 3
  • [ 1361550-29-9 ]
  • [ 191171-55-8 ]
  • [ 142273-20-9 ]
Reference： [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 10, p. 2101 - 2112
  • 4
  • [ 117235-22-0 ]
  • [ 142273-20-9 ]
Reference： [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 10, p. 2101 - 2112
  • 5
  • [ 10075-50-0 ]
  • [ 142273-20-9 ]
Reference： [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 10, p. 2101 - 2112
  • 6
  • [ 830-93-3 ]
  • [ 142273-20-9 ]
Reference： [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 10, p. 2101 - 2112
  • 7
  • [ 40432-84-6 ]
  • [ 142273-20-9 ]
Reference： [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 10, p. 2101 - 2112
  • 8
  • [ 774-14-1 ]
  • [ 142273-20-9 ]
Reference： [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 10, p. 2101 - 2112
  • 9
  • [ 615-36-1 ]
  • [ 142273-20-9 ]
Reference： [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 10, p. 2101 - 2112
  • 10
  • [ 59-48-3 ]
  • [ 142273-20-9 ]
Reference： [1] European Journal of Organic Chemistry, 2012, # 5, p. 1019 - 1024
  • 11
  • [ 20870-78-4 ]
  • [ 142273-20-9 ]
Reference： [1] European Journal of Organic Chemistry, 2012, # 5, p. 1019 - 1024
  • 12
  • [ 1374335-74-6 ]
  • [ 142273-20-9 ]
Reference： [1] European Journal of Organic Chemistry, 2012, # 5, p. 1019 - 1024
  • 13
  • [ 1391039-32-9 ]
  • [ 142273-20-9 ]
Reference： [1] European Journal of Organic Chemistry, 2012, # 5, p. 1019 - 1024
  • 14
  • [ 1374335-88-2 ]
  • [ 142273-20-9 ]
Reference： [1] European Journal of Organic Chemistry, 2012, # 5, p. 1019 - 1024
  • 15
  • [ 71205-21-5 ]
  • [ 142273-20-9 ]
Reference： [1] Synthesis (Germany), 2017, vol. 49, # 18, p. 4247 - 4253
  • 16
  • [ 552-89-6 ]
  • [ 142273-20-9 ]
Reference： [1] Synthesis (Germany), 2017, vol. 49, # 18, p. 4247 - 4253
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