5-Chloro-quinazoline-2,4-diamine

The 2,4-Quinazolinediamine,5-chloro-, with the CAS registry number 17511-21-6, is also known as 2-Amino-5-chloro-4-quinazolinylamine. This chemical's molecular formula is C₈H₇ClN₄ and molecular weight is 194.62. What's more, its IUPAC name is 5-chloroquinazoline-2,4-diamine. Its classification code is Drug / Therapeutic Agent.

Physical properties of 2,4-Quinazolinediamine,5-chloro- are: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.36; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 10.69; (8)#H bond acceptors: 4; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 32.26 Å²; (12)Index of Refraction: 1.791; (13)Molar Refractivity: 53.64 cm³; (14)Molar Volume: 126.5 cm³; (15)Polarizability: 21.26×10^-24cm³; (16)Surface Tension: 87.5 dyne/cm; (17)Density: 1.538 g/cm³; (18)Flash Point: 249.4 °C; (19)Enthalpy of Vaporization: 75.5 kJ/mol; (20)Boiling Point: 488.8 °C at 760 mmHg; (21)Vapour Pressure: 1.05E-09 mmHg at 25°C.

Preparation of 2,4-Quinazolinediamine,5-chloro-: this chemical can be prepared by 2-chloro-6-fluorobenzonitrile and guanidine; carbonate (1:1) at the temperature of 140 - 142 °C. This reaction will need solvent N,N-dimethyl-acetamide with the reaction time of 7 hours. The yield is about 92%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C(=C1)Cl)C(=NC(=N2)N)N
(2)InChI: InChI=1S/C8H7ClN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13)
(3)InChIKey: VEVDQDKAMWPQSF-UHFFFAOYSA-N

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.