CAS No.110235-47-7,MEPANIPYRIM Suppliers

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Basic Information

Molecular Structure:
CAS No.:	110235-47-7
Name:	MEPANIPYRIM
Article Data:	6

Formula:	C₁₄H₁₃N₃
Molecular Weight:	223.277
Synonyms:	2-Pyrimidinamine,4-methyl-N-phenyl-6-(1-propynyl)- (9CI);2-Anilino-4-methyl-6-(1-propynyl)pyrimidine;Frupica;Fulpica;KIF 3535;KUF6201;Mepanipyrim;
EINECS:	432-140-7
Density:	1.16 g/cm³
Melting Point:	132.8 °C
Boiling Point:	418.2 °C at 760 mmHg
Flash Point:	206.7 °C
Solubility:	3.1 mg l-1(20 °C)
Hazard Symbols:
Risk Codes:	51/53
Safety:	60
PSA:	37.81000
LogP:	2.97300

Total:33 Page 1 of 1 1

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Specification

The Mepanipyrim, with the cas registry number of 110235-47-7, has the systematic name and IUPAC name of 4-methyl-N-phenyl-6-(prop-1-yn-1-yl)pyrimidin-2-amine. And the molecular formula of the chemical is C₁₄H₁₃N₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 183.47; (6)ACD/BCF (pH 7.4): 183.67; (7)ACD/KOC (pH 5.5): 1451.24; (8)ACD/KOC (pH 7.4): 1452.8; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.02 Å²; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 67.22 cm³; (15)Molar Volume: 191.8 cm³; (16)Polarizability: 26.65×10^-24cm³; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 206.7 °C; (20)Enthalpy of Vaporization: 67.17 kJ/mol; (21)Boiling Point: 418.2 °C at 760 mmHg; (22)Vapour Pressure: 3.35E-07 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, this material and/or its container must be disposed of as hazardous waste.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c(C#CC)cc(nc1Nc2ccccc2)C
(2)InChI: InChI=1/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
(3)InChIKey: CIFWZNRJIBNXRE-UHFFFAOYAS

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
duck	LD50	oral	> 2250mg/kg (2250mg/kg)	Pesticide Manual. Vol. 9, Pg. 546, 1991.
mouse	LD50	oral	> 5gm/kg (5000mg/kg)	Pesticide Manual. Vol. 9, Pg. 546, 1991.
quail	LD50	oral	> 2250mg/kg (2250mg/kg)	Pesticide Manual. Vol. 9, Pg. 546, 1991.
rat	LD50	oral	> 5gm/kg (5000mg/kg)	Pesticide Manual. Vol. 9, Pg. 546, 1991.
rat	LD50	skin	> 2gm/kg (2000mg/kg)	Pesticide Manual. Vol. 9, Pg. 546, 1991.