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[ CAS No. 74702-93-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 74702-93-5
Chemical Structure| 74702-93-5
Chemical Structure| 74702-93-5
Structure of 74702-93-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 74702-93-5 ]

CAS No. :74702-93-5 MDL No. :MFCD11109722
Formula : C9H12BrN Boiling Point : -
Linear Structure Formula :- InChI Key :WXAFGTXOIBNLNB-UHFFFAOYSA-N
M.W :214.10 Pubchem ID :13025666
Synonyms :

Calculated chemistry of [ 74702-93-5 ]

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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.181 mg/ml ; 0.000844 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.446 mg/ml ; 0.00208 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 : 1.38

Safety of [ 74702-93-5 ]

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 [ 74702-93-5 ]

* 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 [ 74702-93-5 ]

[ 74702-93-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 74702-93-5 ]
  • [ 676135-18-5 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride In diethyl ether 76.4 Step 4; Preparation of 2- (3-bromophenyl)-2-propylamine hydrochloride; To 2- (3-bromophenyl)-2-propylamine 29 in ether is added ethereal HC1. Solvent removal affords a tan solid, which is dissolved in a small volume of ethanol and diluted with ethyl acetate. The tan crystals which form are filtered to afford 2- (3- bromophenyl) -2-propylamine hydrochloride
  • 2
  • [ 74702-93-5 ]
  • [ 2632-10-2 ]
  • [ 1255924-90-3 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 48h; To an ice-cooled solution of l,l-dimethyl-3-bromobenzyl amine(3.82 g, 17.8 mmol) from Step A above in dichloromethane (100 mL) was added diisopropylethylamine (3.45 g, 26.7 mmol) and 2-bromo-3,4-dchloroacetophenone (2.44 g, 8.92 mmol). The reaction mixture was stirred at room temperature for 2 days. The mixture was diluted with dichloromethane (SO mL), and washed with water and brine, dried over sodium sulfate, and concentrated under reduced pressure. The crude product was purified by flash column chromatography (10 to 30% ethyl acetate/hexanes) to give 2-(2-(3-bromophenyl)propan-2-ylamino)-l-(3,4-dichlorophenyl)ethanone (1.37 g, 38% over 2 steps): 1H NMR (CDCl3, 500 MHz) delta 7.92 (d, / = 2.0 Hz, 2H), 7.67 (dd, J = 8.4, 2.0 Hz, IH), 7.58 (t, /= 1.8 Hz, IH), 7.51 (d, /= 8.4Hz, IH), 7.377.35 (m, 2H), 7.20 (t, J = 7.9 Hz, IH), 3.83 (s, 2H), 1.51 (s, 6H).
  • 3
  • [ 30951-66-7 ]
  • [ 74702-93-5 ]
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