3000-75-7|N-Ethyl-N-(3-pyridylmethyl)amine| Ambeed

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Structure of 3000-75-7

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Quality Control of [ 3000-75-7 ] Purity: 97% SDS Specification

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Product Details of [ 3000-75-7 ]

CAS No. :	3000-75-7
Formula :	C₈H₁₂N₂
M.W :	136.19
SMILES Code :	CCNCC1=CC=CN=C1
MDL No. :	MFCD04557869
InChI Key :	SGROJTFSHJVVSF-UHFFFAOYSA-N
Pubchem ID :	4716480

Safety of [ 3000-75-7 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H314
Precautionary Statements:	P280-P305+P351+P338-P310
Class:	8
UN#:	2735
Packing Group:	Ⅲ

Computational Chemistry of [ 3000-75-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.38
Num. rotatable bonds	3
Num. H-bond acceptors	2.0
Num. H-bond donors	1.0
Molar Refractivity	41.62
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	24.92 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.89
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	0.76
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.04
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.	0.55
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	1.66
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.18

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.41
Solubility	5.31 mg/ml ; 0.039 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-0.86
Solubility	18.7 mg/ml ; 0.137 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	-3.24
Solubility	0.078 mg/ml ; 0.000573 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	No
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.	-6.59 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	1.0
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)	1.21

Application In Synthesis of [ 3000-75-7 ]

* 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 [ 3000-75-7 ]

[ 3000-75-7 ] Synthesis Path-Downstream 1~24

1
[ 3000-75-7 ]
[ 14510-37-3 ]
tropic acid-(ethyl-[3]pyridylmethyl-amide) [ No CAS ]

References: [1]Patent: DE834102,1950, .
DRP/DRBP Org.Chem.,.

2
[ 4314-66-3 ]
[ 500-22-1 ]
[ 3000-75-7 ]

References: [1]Journal of the Chemical Society,1942,p. 426,428.
[2]Journal of the Chemical Society,1942,p. 426,428.

3
[ 500-22-1 ]
[ 75-04-7 ]
[ 3000-75-7 ]

References: [1]European Journal of Medicinal Chemistry,1996,vol. 31,p. 875 - 888.

Yield	Reaction Conditions	Operation in experiment
		Ethyl-pyridin-3-ylmethyl-amine : prepared by reaction of ethylamine with pyridine-3-carbaldehyde LC-MS: rt = 0.16 min, [137 (M+1,] ES+).
	With sodium tetrahydroborate; In ethanol; water; for 20h;	General procedure: 15.70g (0.147mol) of 4-pyridine-formaldehyde was dissolved in 200mL of ethanol, added under stirring in cold-water-bath with 21g (0.296mol) of 65-70percent ethylamine aqueous solution, reacted for 0.5h, monitored with TLC until the reaction was almost completed. Added carefully with 5.6g (0.148mol) of sodium borohydride in several batches, small amount in each batch, after the end of addition, added with 30mL of water, reacted overnight (20h), the reaction was completed according to TLC monitoring. Evaporated to remove solvent, added with water, extracted with dichloromethane, washed with water and saturated saline in order, dried with anhydrous sodium sulfate, evaporated to remove solvent to obtain yellow thick liquid, 30g, crude yield 73.4percent. 1H NMR(CDCl3, 400 MHz)delta: 1.14(t, 3H, J=7.00Hz), 2.66(q, 2H, J=7.00Hz), 3.81(s, 2H), 7.26-7.27(m, 2H), 8.52-8.54(m, 2H).
	With sodium tetrahydroborate; ethanol; In water; for 20h;	General procedure: 15.70 g (0.147 mol) of 4-pyridine-formaldehyde was dissolved in 200 mL of ethanol, added under stirring in cold-water-bath with 21 g (0.296 mol) of 65-70percent ethylamine aqueous solution, reacted for 0.5 h, monitored with TLC until the reaction was almost completed. Added carefully with 5.6 g (0.148 mol) of sodium borohydride in several batches, small amount in each batch, after the end of addition, added with 30 mL of water, reacted overnight (20 h), the reaction was completed according to TLC monitoring. Evaporated to remove solvent, added with water, extracted with dichloromethane, washed with water and saturated saline in order, dried with anhydrous sodium sulfate, evaporated to remove solvent to obtain yellow thick liquid, 30 g, crude yield 73.4percent. 1H NMR (CDCl3, 400 MHz) delta: 1.14 (t, 3H, J=7.00 Hz), 2.66 (q, 2H, J=7.00 Hz), 3.81 (s, 2H), 7.26-7.27 (m, 2H), 8.52-8.54 (m, 2H).

5
[ 7647-01-0 ]
[ 4314-66-3 ]
[ 60-29-7 ]
[ 10026-13-8 ]
SnCl₂ [ No CAS ]
[ 500-22-1 ]
[ 3000-75-7 ]

References: [1]Journal of the Chemical Society,1942,p. 426,428.

6
C₄₈H₆₄Cl₃N₅O₁₄ [ No CAS ]
[ 3000-75-7 ]
C₅₅H₇₅N₇O₁₃ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1054 - 1059.

7
[ 93-60-7 ]
[ 3000-75-7 ]

References: [1]Journal of the Chemical Society,1942,p. 426,428.

8
[ 3000-75-7 ]
4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-3-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]benzoic acid [ No CAS ]
[ 365524-73-8 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 1; 3-[({4-Chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-3-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]benzoyl}(ethyl)amino)methyl]-1-(2-hydroxyethyl)pyridinium chloride; (I): R0=2-MeO; R1=4-MeO; R2=5-Cl; R3=Me; R4=4-Cl; Stage 1.1; 4-Chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-3-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide; 4-Chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-3-methyl-2-oxoindolin-3-yl]benzoic acid, in the racemic form, is treated with <strong>[3000-75-7]N-ethyl-3-pyridylmethylamine</strong> (document WO 01/074775, example 201a) and b)). 4-Chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-3-methyl-2-oxoindolin-3-yl]benzoic acid, in the racemic form, is described in the document WO 01/074775, in example 101. After silica chromatography, elution being carried out with a dichloromethane/methanol 90/10 mixture, the expected compound, in the racemic form, is obtained crystallized from methanol (white powder). M.p.=98° C. (0.5H2O)

References: [1]Patent: US2007/185166,2007,A1 .Location in patent: Page/Page column 4.

9
[ 433920-55-9 ]
[ 3000-75-7 ]
[ 503-38-8 ]
C₅₃H₇₃N₇O₁₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
23%		[0274] To the solution of compound of Example 1 (75 mg, 0.085 mmol) and catalytic amount of dimethylaminopyridine in CH2Cl2 (2 mL) at 0° C. was added pyridine (0.20 mL, 2.48 mmol) and diphosgen (0.05 mL, 0.41 mmol). The reaction was warmed to room temperature and stirred for 36 h. N-ethyl-N-(3-pyridymethyl)amine (240 mg in 0.5 mL CH2Cl2, 1.76 mmol) was added to the reaction and the mixture was stirred for another 24 h before being diluted with ethyl acetate (50 mL). The organic solution was washed with sat. aq. NH4Cl (5 mL.x.2), sat. aq. NaHCO3 (5 mL) and brine, dried over MgSO4, and concentrated. The residue was dissolved in methanol (5 mL) and stirred at room temperature for 72 h. Concentration and purification by chromatography (silica gel, 93:7:0.3 dichloromethane/methanol/conc. NH4OH) yielded 20 mg (23percent) of the title compound. MS 1001 (M+H)+.

References: [1]Patent: US2004/18994,2004,A1 .Location in patent: Page/Page column 44.

10
[ 120739-64-2 ]
[ 3000-75-7 ]

Yield	Reaction Conditions	Operation in experiment
	With methanol; sodium tetrahydroborate; at 0 - 20℃;	Add 5 g of 3-pyridylcarboxaldehyde to a mixture of 3.8 g of ethylamine hydrochloride, 60 ml of toluene, 110 ml of ethanol and 13.2 ml of triethylamine. After stirring for 5 minutes at 20° C., add 25 g of molecular sieve 4 A and continue stirring at 20° C. Filter off the insoluble matter, then wash with dichloromethane, evaporate to dryness and take up the residue in 50 ml of methanol. At a temperature of about 0° C., add 1.8 g of sodium borohydride then stir at 20° C. overnight. Evaporate the solvent under vacuum, take up the residue in dichloromethane, wash with 1N sodium hydroxide solution and then with an aqueous solution of sodium chloride, dry over sodium sulphate, evaporate the solvent and then distil under vacuum.b.p.=77° C. at 530 Pa1H NMR 250 MHz (CDCl3): 1.18 (t, 3H); 2.73 (q, 4H); 3.85 (s, 2H); 7.25-7.32 (m, 1H); 7.65-7.75 (m, 1H); 8.50-8.65 (m, 2H)

References: [1]Patent: US2010/69384,2010,A1 .Location in patent: Page/Page column 25.
[2]Journal of Medicinal Chemistry,2011,vol. 54,p. 6040 - 6049.

11
[ 500-22-1 ]
[ 3000-75-7 ]