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Chemical Structure| 14321-27-8 Chemical Structure| 14321-27-8

Structure of 14321-27-8

Chemical Structure| 14321-27-8

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CAS No.: 14321-27-8

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Product Details of [ 14321-27-8 ]

CAS No. :14321-27-8
Formula : C9H13N
M.W : 135.21
SMILES Code : CCNCC1=CC=CC=C1
MDL No. :MFCD00009031
InChI Key :HVAAHUDGWQAAOJ-UHFFFAOYSA-N
Pubchem ID :84352

Safety of [ 14321-27-8 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H227-H314
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
Class:8
UN#:2735
Packing Group:Ⅲ

Computational Chemistry of [ 14321-27-8 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

12.03 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.27
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.82
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.64
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.19
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.18
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.02

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.07
Solubility 1.15 mg/ml ; 0.00849 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.69
Solubility 2.75 mg/ml ; 0.0203 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.61
Solubility 0.033 mg/ml ; 0.000244 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.83 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.0

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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