2-AMINO-5-(4-METHOXYPHENYL)-1,3,4-THIADIAZOLE

The 1,3,4-Thiadiazol-2-amine,5-(4-methoxyphenyl)-, with the CAS registry number 1014-25-1, is also known as 5-(4-Methoxyphenyl)[1,3,4]thiadiazol-2-ylamine. It belongs to the product categories of Amines; Oxadiazoles & Thiadiazoles; API intermediates; Oxadiazoles & Thiadiazoles; Building Blocks; Heterocyclic Building Blocks; Thiadiazoles. This chemical's molecular formula is C₉H₉N₃OS and molecular weight is 207.25. What's more, its systematic name is 5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Physical properties of 1,3,4-Thiadiazol-2-amine,5-(4-methoxyphenyl)- are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.42; (6)ACD/BCF (pH 7.4): 27.46; (7)ACD/KOC (pH 5.5): 372.25; (8)ACD/KOC (pH 7.4): 372.74; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 66.49 Å²; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 56.32 cm³; (15)Molar Volume: 156.9 cm³; (16)Polarizability: 22.32 × 10^-24 cm³; (17)Surface Tension: 58.8 dyne/cm; (18)Density: 1.32 g/cm³; (19)Flash Point: 191.6 °C; (20)Enthalpy of Vaporization: 64.3 kJ/mol; (21)Boiling Point: 393.1 °C at 760 mmHg; (22)Vapour Pressure: 2.18E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-methoxy-benzaldehyde thiosemicarbazone at the ambient temperature. This reaction will need reagent 2,3-dichloro-5,6-dicyano-1,4-benzoquinone and solvent ethyl acetate with the reaction time of 48 hours. The yield is about 51%. 

Uses of 1,3,4-Thiadiazol-2-amine,5-(4-methoxyphenyl)-: it can be used to produce 7-hydroxy-2-(4-methoxy-phenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one at the temperature of 120-130 °C. It will need reagent Dowtherm A with the reaction time of 1 hour. The yield is about 76.4%. 

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: n1nc(sc1c2ccc(OC)cc2)N
(2)InChI: InChI=1/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
(3)InChIKey: UJBCFMCQLVRXBQ-UHFFFAOYAP