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[ CAS No. 154667-96-6 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 154667-96-6
Chemical Structure| 154667-96-6
Chemical Structure| 154667-96-6
Structure of 154667-96-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 154667-96-6 ]

CAS No. :154667-96-6 MDL No. :MFCD16664597
Formula : C13H15N Boiling Point : -
Linear Structure Formula :- InChI Key :IAXXIFPEUHKYRY-UHFFFAOYSA-N
M.W : 185.27 Pubchem ID :17827987
Synonyms :

Calculated chemistry of [ 154667-96-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.23
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.24
TPSA : 26.02 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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.106 mg/ml ; 0.000571 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.129 mg/ml ; 0.000694 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.55
Solubility : 0.00516 mg/ml ; 0.0000279 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 154667-96-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P270-P271-P273-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:3259
Hazard Statements:H302-H315-H318-H335-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 154667-96-6 ]

* 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 [ 154667-96-6 ]

[ 154667-96-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6315-96-4 ]
  • [ 154667-96-6 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 1-(2-naphthyl)-1-propanone With ammonium acetate; sodium cyanoborohydride In methanol at 23℃; for 24h; Stage #2: With hydrogenchloride In methanol; water Stage #3: With potassium hydroxide In water
With methanol; ammonium acetate; sodium cyanoborohydride at 23℃; for 24h; 2-Methyl-N-[1-(2-naphthyl)propyl]benzamide (14). To a solution of ketone 12 (2.1 g, 11.4 mmol) in MeOH (50 mL) was added ammonium acetate (8.8 g, 0.11 mol) and NaBH3CN (528 mg, 8.0 mmol) at 23° C. and was stirred for 24 h. Conc. HCl was added until pH<2, and the solvent was removed under reduced pressure. The residue was taken up in water (15 mL) and extracted once with Et2O. The aqueous layer was brought to pH>12 with solid KOH and extracted with CH2Cl2. The organic layers were dried over Na2SO4 and concentrated under reduced pressure to give amine 13 as crude compound, MS (EI): m/z 185.20 [M]+. HRMS (EI), calcd for C13H15N 185.1204, found [M]+ 185.1206. The general coupling procedure was carried out with amine 13 (50 mg, mmol) and o-toluic acid (37.5 mg, mmol) to give inhibitor 14 (21 mg, 2 steps 26%) as a white solid, Rf=0.25 (hexane:EtOAc=3:1). 1HNMR (300 MHz,CDCl3): δ 7.84-7.78(m, 4H), 7.49-7.44 (m, 3H), 7.35-7.26 (m, 2H), 7.20-7.14 (m, 2H), 6.12 (d,1H, J=8.4 Hz), 5.28-5.20 (m, 1H), 2.39 (s, 3H), 2.04-1.95 (m, 2H), 0.99 (t, 3H, J=7.2 Hz). 13C NMR (75 MHz, CDCl3): δ 169.4, 139.4, 136.6, 136.0, 133.3, 132.7, 130.9, 129.8, 128.5, 127.8, 127.6, 126.5, 126.2, 125.8, 125.7, 125.3, 124.7, 55.2, 29.1, 19.7, 10.9. MS (EI): m/z 303.25 [M]+. HRMS (EI), calcd for C21H21NO 303.1623, found [M]+ 303.1624.
  • 2
  • [ 933-20-0 ]
  • [ 154667-96-6 ]
  • [ 1189819-58-6 ]
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