1802-20-6|3-Pentylpyridine| Ambeed

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Quality Control of [ 1802-20-6 ] Purity: 95% SDS Specification

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Product Details of [ 1802-20-6 ]

CAS No. :	1802-20-6
Formula :	C₁₀H₁₅N
M.W :	149.23
SMILES Code :	CCCCCC1=CC=CN=C1
MDL No. :	MFCD23703132
InChI Key :	WPFPTAWUHHGUDQ-UHFFFAOYSA-N
Pubchem ID :	238307

Safety of [ 1802-20-6 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H320-H335
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338

Computational Chemistry of [ 1802-20-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	6
Fraction Csp3	0.5
Num. rotatable bonds	4
Num. H-bond acceptors	1.0
Num. H-bond donors	0.0
Molar Refractivity	48.43
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	12.89 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.41
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	3.0
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.81
Log P_o/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.	2.1
Log P_o/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	3.13
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.69

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.79
Solubility	0.239 mg/ml ; 0.0016 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.	-2.93
Solubility	0.173 mg/ml ; 0.00116 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	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	-4.01
Solubility	0.0146 mg/ml ; 0.0000975 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately 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	Yes
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.	-5.08 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)	1.67

Application In Synthesis of [ 1802-20-6 ]

* 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 [ 1802-20-6 ]

[ 1802-20-6 ] Synthesis Path-Downstream 1~27

1
[ 1802-20-6 ]
[ 112-29-8 ]
1-decyl-3-pentyl-pyridinium; bromide [ No CAS ]

References: [1]Journal of the American Chemical Society,1951,vol. 73,p. 3959,3960, 3962.

2
[ 1802-20-6 ]
[ 112-71-0 ]
3-pentyl-1-tetradecyl-pyridinium; bromide [ No CAS ]

References: [1]Journal of the American Chemical Society,1951,vol. 73,p. 3959,3960, 3962.

3
[ 1802-20-6 ]
[ 143-15-7 ]
1-dodecyl-3-pentyl-pyridinium; bromide [ No CAS ]

References: [1]Journal of the American Chemical Society,1951,vol. 73,p. 3959,3960, 3962.

4
[ 109-65-9 ]
[ 108-99-6 ]
[ 1802-20-6 ]

References: [1]Helvetica Chimica Acta,1956,vol. 39,p. 505,510.
[2]Journal of Organic Chemistry,1957,vol. 22,p. 168.

5
1-[3]pyridyl-pentan-1-one semicarbazone [ No CAS ]
[ 1802-20-6 ]

References: [1]Journal of the American Chemical Society,1951,vol. 73,p. 3959,3960, 3962.

6
[ 1701-73-1 ]
[ 1802-20-6 ]

References: [1]Journal of Pharmaceutical Sciences,1980,vol. 69,p. 850 - 851.

7
[ 110-62-3 ]
[ 29173-25-9 ]
[ 1802-20-6 ]

References: [1]Bulletin of the Chemical Society of Japan,1987,vol. 60,p. 1497 - 1504.
[2]Chemistry Letters,1984,p. 1255 - 1258.

8
[ 10324-58-0 ]
[ 1802-20-6 ]

References: [1]Russian Journal of Organic Chemistry,1994,vol. 30,p. 1512.
Zhurnal Organicheskoi Khimii,1994,vol. 30,p. 1438.

9
[ 110-89-4 ]
[ 71-41-0 ]
[ 1802-20-6 ]

References: [1]Russian Journal of Organic Chemistry,1995,vol. 31,p. 258 - 259.
Zhurnal Organicheskoi Khimii,1995,vol. 31,p. 289 - 290.

10
[ 25152-84-5 ]
[ 1802-20-6 ]
[ 2294-76-0 ]

References: [1]Journal of Agricultural and Food Chemistry,1996,vol. 44,p. 3906 - 3908.

12
[ 628-17-1 ]
(3-pyridyl)2CuLi*P(n-C₄H₉)3 [ No CAS ]
[ 1802-20-6 ]

References: [1]Chemistry of Natural Compounds,1993,vol. 29,p. 391 - 393.
Khimiya Prirodnykh Soedinenii,1993,p. 454 - 456.

13
[ 109-65-9 ]
[ 1802-20-6 ]

Yield	Reaction Conditions	Operation in experiment
46%		A solution of /-butyllithium (4.73 ml, 11.81 mmol) was added to a solution of diisopropylamine (1.66 ml, 11.81 mmol) in dry THF (60 ml) at -15 0C. After stirring for 30 min, 3-picoline (1.00 g, 10.74 mmol) was added dropwise. The resulting red solution <n="23"/>was stirred for 1 h at -15 0C and then a solution of 1-bromobutane (1.22 ml, 11.28 mmol) in dry THF (5.5 ml) was added in one portion. The reaction was allowed to gradually warm up to room 0T and stirred overnight. Et2O was added and the reaction mixture washed with IM NH4Cl solution (3 x 50 ml) dried with Na2SO4 and evaporated to dryness with the water aspirator. The residue was further purified by flash chromatography (Hex/EtOAc 1.5/1) and the combined fractions were concentrated by water aspirator to give 2 as a light yellow liquid (0.68 g, 46 %). 1H NMR (200 MHz, CDCl3): delta 8.43 (2H, s, CH (2,6)), 7.51 (IH, m, CH(4)), 7.24 (IH, m, CH(3)), 2.60 (2H, t, J = 7.6 Hz, CH2(I')), 1.64 (2H5 m, CH2(2')), 1.32 (4H, m, CH2(3',4')), 0.88 (3H, m, CH3(5')).

References: [1]Patent: WO2007/128059,2007,A1 .Location in patent: Page/Page column 21-22.

14
[ 1802-20-6 ]
[ 3344-70-5 ]
1,12-bis(3'-pentylpyridinium)dodecane dichloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%		1,12-Dibromododecane (0.20 g, 0.61 mmol) was dissolved in 4-methyl-2- pentanone (2.0 ml) and <strong>[1802-20-6]3-pentylpyridine</strong> (0.20 g, 1.34 mmol) was added. The mixture was 5 stirred at reflux for 20 h under a nitrogen atmosphere, and the solvent was removed under reduced pressure. The crude was triturated with Et2O (8 x 10 ml), and the solvent was removed under reduced pressure. The residue was purified by Al2O3 chromatography <n="32"/>(neutral, activity H-III)5 using gradient elution (starting with CHCl3/MeOH = 2 % to 10 %). The residue was passed down a column of Lewatit MP-64 anion resin (Cl"), eluting with EtOH. The resulting fractions were combined and the solvent removed under reduced pressure to give the above compound as a light yellow waxy oil (0.28 g, 85 %).5 1H NMR (300 MHz, CDCl3): delta 9.55 (4H, m, CH(2',6')), 8.20 (2H, d, J= 6.5 Hz, CH(4')), 8.07 (2H3 m, CH(3')), 5.00 (4H5 m5 CH2(I)), 3.10 (4H5 m, CH2(I")), 2.89 (4H5 m, CH2(2"))5 2.06 (4H5 m5 CH2(2))5 1.72 (4H5 m5 CH2(3"))5 1.33 (12H5 m, CH2(354,4")), 1.33 (8H5 m, CH2(5,6)), 0.96 (6H, m, CH3(5")). 13C NMR (300 MHz, CDCl3): 164.2, 144.2, 128.5, 61.2, 35.6, 32.2, 31.4, 29.5, 29.4, 29.1, 26.2, 22.4, 13.3, 1 signal obscured or io overlapping. MS: m/z ESI (positive ion) 233 [M-2C1"]2+ (18 %), 465 [M-2Cl"-H+]+ (10). Found [M-2C1"]2+ 233.2136, [C16H27N]2+ requires 233.2144.

References: [1]Patent: WO2007/128059,2007,A1 .Location in patent: Page/Page column 30-31.

15
[ 626-55-1 ]
[ 693-25-4 ]
[ 1802-20-6 ]