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[ CAS No. 14321-27-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 14321-27-8
Chemical Structure| 14321-27-8
Structure of 14321-27-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 14321-27-8 ]

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Product Details of [ 14321-27-8 ]

CAS No. :14321-27-8 MDL No. :MFCD00009031
Formula : C9H13N Boiling Point : -
Linear Structure Formula :- InChI Key :HVAAHUDGWQAAOJ-UHFFFAOYSA-N
M.W : 135.21 Pubchem ID :84352
Synonyms :

Calculated chemistry of [ 14321-27-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.82
TPSA : 12.03 ?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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.15 mg/ml ; 0.00849 mol/l
Class : Soluble
Log S (Ali) : -1.69
Solubility : 2.75 mg/ml ; 0.0203 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.033 mg/ml ; 0.000244 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 14321-27-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405-P501 UN#:2735
Hazard Statements:H227-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14321-27-8 ]

* 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.

  • Downstream synthetic route of [ 14321-27-8 ]

[ 14321-27-8 ] Synthesis Path-Downstream   1~5

  • 1
  • α-(bromomethyl)-4-(1H-imidazol-1-yl)benzenemethanol [ No CAS ]
  • [ 2217-65-4 ]
  • [ 14321-27-8 ]
  • α-[[Ethyl(phenylmethyl)amino]methyl]-4-(1H-imidazol-1-yl)-benzenemethanol phosphoric acid salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
With phosphoric acid; In tetrahydrofuran; methanol; ethanol; dichloromethane; Example 44 α-[[Ethyl(phenylmethyl)amino]methyl]-4-(1H-imidazol-1-yl)-benzenemethanol phosphoric acid salt Add α-(bromomethyl)-4-(1H-imidazol-1-yl)benzenemethanol (7.80 g, 29.2 mmol) to a room temperature solution of N-ethylbenzylamine (21.7 mL, 146.0 mmol) in tetrahydrofuran (75 mL). Reflux the resultant mixture for about 5.5 days. Cool to room temperature and concentrate in vacuo. Chromatograph the resultnat residue on alumina (neutral, activity III, 500 g) using first methylene chloride then 2.5% methanol in methylene chloride as eluent. Collect the product fractions and concentrate in vacuo. The residue is dissolved in ethanol and phosphoric acid added until the pH is 2.5. Concentration in vacuo affords the title compound. NMR (D2 O/TSP): δ=1.43(t,3), 3.44(m,4), 4.49(m,2), 5.10(br s,1), 7.41-7.85(m,11), and 9.06(s,1; exchangeable with D2 O) ppm. EtOH at 1.16 and 3.65 ppm.
  • 2
  • [ 14321-27-8 ]
  • [ 1798-83-0 ]
  • C18H22ClNO [ No CAS ]
  • 3
  • [ 14321-27-8 ]
  • [ 1798-83-0 ]
  • C18H20ClNO [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% In 1,4-dioxane; triethylamine;Reflux; General procedure: A mixture of amine 8 (500 mg) and the corresponding 3-(N,N-dimethylamino)propiophenone hydrochloride 9 (1 mmol) was dissolved in a mixture of 1,4-dioxane (5 mL) and triethylamine (TEA, 1 mL). The solution was stirred at reflux for 0.5-2 h until the starting materials were not further detected by TLC. After cooling, the solvent was removed under reduced pressure and the crude was purified by column chromatography on silica gel, using a mixture of CH2Cl2:AcOEt (5:1) as eluent.
  • 4
  • [ 42906-19-4 ]
  • [ 14321-27-8 ]
  • C30H32N2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
65.1% With sodium tris(acetoxy)borohydride; In tetrahydrofuran; at 25℃; for 4h;Inert atmosphere; Under an argon stream,the aldehyde compound 5.00g (16.6mmol) represented by the formula (M5) ,2.69g (18.3mmol) N-ethylbenzylamine, 5.18g (23.2mmol) of sodium triacetoxy boron hydride and 70mL of tetrahydrofuran (THF) was stirred at an internal temperature 25 for 4 hours. After 4 hours, the 50mL 1-M aqueous sodium carbonate was poured into the contents, which was stirred for 30 minutes and extracted with ethyl acetate. The organic layer was washed with water, concentrated and subjected to silica gel column chromatography process [eluent: toluene], and the diamine compound of the formula (M6) represents Compound No. I-6 as a colorless viscous liquid. The yield was 4.56g (10.8mmol), a yield of 65.1percent.
  • 5
  • [ 14321-27-8 ]
  • [ 146137-78-2 ]
  • 2-(benzyl(ethyl)amino)-5-(trifluoromethyl)benzaldehyde [ No CAS ]
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