CAS No.120738-89-8,1,1-Ethenediamine,N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-N'-methyl-2-nitro- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	120738-89-8
Name:	1,1-Ethenediamine,N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-N'-methyl-2-nitro-
Article Data:	9
Cas Database

Formula:	C₁₁H₁₅ClN₄O₂
Molecular Weight:	270.719
Synonyms:	N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine;Capstar;
EINECS:	N/A
Density:	1.254 g/cm³
Melting Point:	83.5 °C
Boiling Point:	417.2 °C at 760 mmHg
Flash Point:	206.1 °C
Solubility:	8.4 x 105 mg l-1 (20 °C,pH 7)
Appearance:	Yellow or white crystalline powder
Hazard Symbols:	Xn
Risk Codes:	R22; R36/37/38
Safety:
Transport Information:	UN 2588
PSA:	73.98000
LogP:	2.76600

Synthetic route

: (E)-N-(6-chloro-3-pyridylmethyl)-N-ethyl-1-chloro-2-nitroethylene-1-amine

: 74-89-5
methylamine

: 120738-89-8
nitenpyram

Conditions

Conditions	Yield
at 3 - 7℃;	58%

: 120739-77-7
N-(6-chloro-pyridin-3-yl)methyl-N-ethylamine

: 102721-76-6, 61832-41-5
2-methylamino-2-methylthio-1-nitroethene

: 120738-89-8
nitenpyram

Conditions

Conditions	Yield
With silver(I) acetate In ethanol at 25℃;	38.1%

: 120740-46-7
N-((6-chloropyridin-3-yl)methyl)-N-ethyl-1-(methylthio)-2-nitroethenamine

: 74-89-5
methylamine

: 120738-89-8
nitenpyram

Conditions

Conditions	Yield
In ethanol Reflux;	29.5%
In ethanol at 0℃;	27%
In ethanol at 0℃;	19.1%

: 120739-77-7
N-(6-chloro-pyridin-3-yl)methyl-N-ethylamine

: 120738-89-8
nitenpyram

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: chloroform / 2 - 7 °C 2: 3 - 7 °C View Scheme
Multi-step reaction with 2 steps 1: ethanol / Reflux 2: ethanol / 0 °C View Scheme
Multi-step reaction with 2 steps 1: ethanol / Reflux 2: ethanol / Reflux View Scheme
Multi-step reaction with 2 steps 1: ethanol / 8 h / Reflux 2: ethanol / 0 °C View Scheme

: 70258-18-3
2-chloro-5-(chloromethyl)pyridine

: 120738-89-8
nitenpyram

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 2: chloroform / 2 - 7 °C 3: 3 - 7 °C View Scheme
Multi-step reaction with 3 steps 1: acetonitrile / 3.5 h / 0 °C 2: ethanol / Reflux 3: ethanol / 0 °C View Scheme
Multi-step reaction with 2 steps 1: acetonitrile / 0 - 5 °C 2: silver(I) acetate / ethanol / 25 °C View Scheme

: 505-14-6
thiocyanogen

: 120738-89-8
nitenpyram

: 1408310-75-7
N-((6-chloropyridin-3-yl)methyl)-N-ethyl-2-imino-3-methyl-5-nitro-2,3-dihydrothiazol-4-amine

Conditions

Conditions	Yield
With piperidine In dichloromethane at -15 - 20℃; for 1.5h;	84%

: 50-00-0
formaldehyd

: 6937-16-2
ethyl γ-aminobutyrate hydrochloride

: 120738-89-8
nitenpyram

: 1296790-82-3
4-[(4Z)-4-[[(6-chloro-3-pyridinyl)methyl]ethylamino]-3-methyl-5-nitro-1,2,3,6-tetrahydropyrimidin-1-yl] butyric acid ethyl ester

Conditions

Conditions	Yield
With triethylamine In ethanol at 65℃; for 0.416667h; Microwave irradiation;	78.8%

...Expand

: 50-00-0
formaldehyd

: 13049-01-9
glycine 1-propyl ester hydrochloride

: 120738-89-8
nitenpyram

: 1296790-71-0
2-[(4Z)-4-[[(6-chloro-3-pyridinyl)methyl]ethylamino]-3-methyl-5-nitro-1,2,3,6-tetrahydropyrimidin-1-yl] acetic acid propyl ester

Conditions

Conditions	Yield
With triethylamine In ethanol at 65℃; for 0.416667h; Microwave irradiation;	78.7%

...Expand

: 50-00-0
formaldehyd

: 3196-73-4
methyl 3-aminopropanoate hydrochloride

: 120738-89-8
nitenpyram

: 1240263-23-3
3-[(4Z)-4-[[(6-chloro-3-pyridinyl)methyl]ethylamino]-3-methyl-5-nitro-1,2,3,6-tetrahydropyrimidin-1-yl] propionic acid methyl ester

Conditions

Conditions	Yield
With triethylamine In ethanol at 65℃; for 0.416667h; Microwave irradiation;	78.2%

...Expand

: 50-00-0
formaldehyd

: 13031-60-2
methyl γ-aminobutyrate hydrochloride

: 120738-89-8
nitenpyram

: 1296790-81-2
4-[(4Z)-4-[[(6-chloro-3-pyridinyl)methyl]ethylamino]-3-methyl-5-nitro-1,2,3,6-tetrahydropyrimidin-1-yl] butyric acid methyl ester

Conditions

Conditions	Yield
With triethylamine In ethanol at 65℃; for 0.416667h; Microwave irradiation;	78.1%

...Expand

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Specification

The 1,1-Ethenediamine,N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-N'-methyl-2-nitro-, with the CAS registry number 120738-89-8, has the systematic name of N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine. And the molecular formula of the chemical is C₁₁H₁₅ClN₄O₂.

The characteristics of 1,1-Ethenediamine,N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-N'-methyl-2-nitro- are as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.44; (6)ACD/BCF (pH 7.4): 16.46; (7)ACD/KOC (pH 5.5): 258.17; (8)ACD/KOC (pH 7.4): 258.4; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 65.19 Å²; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 70.55 cm³; (15)Molar Volume: 215.7 cm³; (16)Polarizability: 27.97×10^-24cm³; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.254 g/cm³; (19)Flash Point: 206.1 °C; (20)Enthalpy of Vaporization: 67.05 kJ/mol; (21)Boiling Point: 417.2 °C at 760 mmHg; (22)Vapour Pressure: 3.61E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ncc(cc1)CN(C(=C[N+]([O-])=O)NC)CC
(2)InChI: InChI=1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3
(3)InChIKey: CFRPSFYHXJZSBI-UHFFFAOYAU