CAS No.119584-70-2,2,4-DIAMINO-5-FLUOROQUINAZOLINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	119584-70-2
Name:	2,4-DIAMINO-5-FLUOROQUINAZOLINE
Article Data:	5

Formula:	C₈H₇FN₄
Molecular Weight:	178.17
Synonyms:	5-Fluoro-2,4-diaminoquinazoline;
Density:	1.5g/cm³
Melting Point:	245-248 °C
Boiling Point:	463.1 °C at 760 mmHg
Flash Point:	233.9 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	77.82000
LogP:	2.09570

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Specification

The 2, 4-Quinazolinediamine, 5-fluoro-, with the CAS registry number of 119584-70-2, is also known as 2, 4-Diamino-5-fluoroquinazoline. It belongs to the product categories of Quinolines, Quinazolines and Derivatives; Quinoline & Isoquinoline. This chemical's molecular formula is C₈H₇FN₄ and molecular weight is 178.17. What's more, its IUPAC name is 5-Fluoroquinazoline-2, 4-diamine. This chemical's classification code is Drug / Therapeutic Agent. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxidant. Besides, you should ensure the work place is well-ventilated.

Physical properties about 2, 4-Quinazolinediamine, 5-fluoro- are: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 5.56; (7)#H bond acceptors: 4; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 32.26 Å²; (11)Index of Refraction: 1.757; (12)Molar Refractivity: 48.74 cm³; (13)Molar Volume: 118.7 cm³; (14)Surface Tension: 82.7 dyne/cm; (15)Density: 1.5 g/cm³; (16)Flash Point: 233.9 °C; (17)Enthalpy of Vaporization: 72.43 kJ/mol; (18)Boiling Point: 463.1 °C at 760 mmHg; (19)Vapour Pressure: 9.34E-09 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 2, 6-Difluorobenzonitrile with Guanidine; carbonate (1:1). The reaction needs solvent N, N-Dimethyl-acetamide. The reaction time is 5 hours with reaction temperature of 140-142 °C. The yield is about 91 %.

Uses of 2, 4-Quinazolinediamine, 5-fluoro-: it is used to produce other chemicals. For example, it is used to produce 2-Amino-3, 4-dihydro-5-fluoro-4-oxoquinazoline. The reaction needs reagent aq. HCl and solvent 2-Methoxy-ethanol. The reaction time is 8 hours with reaction temperature of 104 °C. The yield is about 96 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc2c1c(nc(nc1N)N)ccc2
(2) InChI: InChI=1/C8H7FN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13)
(3) InChIKey: ZFIDHZVBIBPRBQ-UHFFFAOYAK

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		Journal of Medicinal Chemistry. Vol. 33, Pg. 434, 1990.
mouse	LD50	oral	489mg/kg (489mg/kg)		Journal of Medicinal Chemistry. Vol. 33, Pg. 434, 1990.