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[ CAS No. 173026-23-8 ] {[proInfo.proName]}

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Chemical Structure| 173026-23-8
Chemical Structure| 173026-23-8
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Product Details of [ 173026-23-8 ]

CAS No. :173026-23-8 MDL No. :MFCD11109721
Formula : C9H12BrN Boiling Point : -
Linear Structure Formula :- InChI Key :CKAXYTZRQQIOAL-UHFFFAOYSA-N
M.W : 214.10 Pubchem ID :11195239
Synonyms :

Calculated chemistry of [ 173026-23-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.31
TPSA : 26.02 Ų

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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.337 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 1.25 mg/ml ; 0.00582 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0408 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 173026-23-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 173026-23-8 ]

* 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 [ 173026-23-8 ]
  • Downstream synthetic route of [ 173026-23-8 ]

[ 173026-23-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2042-37-7 ]
  • [ 75-16-1 ]
  • [ 173026-23-8 ]
YieldReaction ConditionsOperation in experiment
77%
Stage #1: With titanium(IV) isopropylate In diethyl ether at 20℃; Inert atmosphere; Reflux
Stage #2: With water; sodium hydroxide In diethyl ether at 20℃; for 0.5 h;
Methylmagnesium bromide (54.9 mL, 164.8 mmol, 3M in diethyl ether) was added to a solution of 2-bromobenzonitrile (10.0 g, 54.9 mmol) in diethyl ether (200 mL) and the reaction mixture was stirred at room temperature under nitrogen. After 30 minutes, titanium isopropoxide (16.3 mL, 54.9 mmol) was added and resulting mixture was refluxed overnight. Once cooled to 0° C., 2N NaOH (400 mL) was added and resulting mixture was stirred at room temperature for 30 minutes. The solution was diluted with saturated aqueous sodium bicarbonate (400 mL), extracted using methyl tert-butyl ether (3×200 mL). The organic layers were combined and concentrated under reduced pressure. The residue was dissolved in 1N hydrochloric acid (75 mL) and washed with methyl tert-butyl ether (150 mL). The aqueous layer was basified to pH 10-11 using 2N sodium hydroxide and the resulting solution was extracted with methyl tert-butyl ether (3×200 mL). The organic layers were combined, dried over anhydrous sodium sulfate and concentrated under reduced pressure to afford 2-(2-bromophenyl)propan-2-amine (9.0 g, 77percent yield) as orange oil. 1H NMR (300 MHz, CDCl3): ppm 1.66 (s, 6H), 7.02-7.10 (m, 1H), 7.13-7.43 (m, 1H), 7.55-7.61 (m, 2H). [M+H]+=214.0
Reference: [1] Patent: US2016/95858, 2016, A1, . Location in patent: Paragraph 4472; 4473
  • 2
  • [ 173026-22-7 ]
  • [ 173026-23-8 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 24, p. 8152 - 8157
  • 3
  • [ 57775-06-1 ]
  • [ 173026-23-8 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 24, p. 8152 - 8157
  • 4
  • [ 610-94-6 ]
  • [ 173026-23-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1999, vol. 72, # 8, p. 1879 - 1885
  • 5
  • [ 7073-69-0 ]
  • [ 173026-23-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1999, vol. 72, # 8, p. 1879 - 1885
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