4-AMINO-2-METHYLMERCAPTOQUINAZOLINE

The 4-Quinazolinamine, 2-(methylthio)-, with the CAS registry number 63963-40-6, is also known as 2-(Methylsulfanyl)-4-quinazolinamine. This chemical's molecular formula is C₉H₉N₃S and molecular weight is 191.25. What's more, its IUPAC name is 2-Methylsulfanylquinazolin-4-amine. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contacting oxidant. Besides, you should ensure the work place is well-ventilated.

Physical properties about 4-Quinazolinamine, 2-(methylthio)- are: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 17.59; (6)ACD/BCF (pH 7.4): 30.54; (7)ACD/KOC (pH 5.5): 231; (8)ACD/KOC (pH 7.4): 401.2; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.32 Å²; (13)Index of Refraction: 1.709; (14)Molar Refractivity: 56.16 cm³; (15)Molar Volume: 143.7 cm³; (16)Polarizability: 22.26×10^-24 cm³; (17)Surface Tension: 72.9 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 215.6 °C; (20)Enthalpy of Vaporization: 68.88 kJ/mol; (21)Boiling Point: 432.9 °C at 760 mmHg; (22)Vapour Pressure: 1.07E-07 mmHg at 25 °C.

Preparation of 4-Quinazolinamine, 2-(methylthio)-: this chemical is prepared by reaction of 2-Amino-benzonitrile with 3-Amino-N-(bis(methylthio)methylene)propanoic acidi ethyl ester. The reaction needs reagent AcOH. The reaction time is 12 hours with reaction temperature of 80 °C. The yield is about 89 %.

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 damage to health. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. The dust of this chemical can not be breathed. Besides, this chemical is toxic by inhalation, in contacting with skin and if swallowed.

You can still convert the following datas into molecular structure:
(1) SMILES: n2c1c(cccc1)c(nc2SC)N
(2) InChI: InChI=1/C9H9N3S/c1-13-9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3,(H2,10,11,12)
(3) InChIKey: MXRPUVYQSUYFTH-UHFFFAOYAA