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CAS No.: | 339017-59-3 |
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Name: | 4-Chloro-2-(methylthio)-6-(pyrrolidin-1-yl)pyrimidine 98% |
Molecular Structure: | |
Formula: | C9H12ClN3S |
Molecular Weight: | 229.72 |
Synonyms: | 4-Chloro-2-(methylthio)-6-(pyrrolidin-1-yl)pyrimidine 98%;4-Chloro-2-(methylthio)-6-(pyrrolidin-1-yl)pyrimidine |
Density: | 1.34 g/cm3 |
Boiling Point: | 379.6 °C at 760 mmHg |
Flash Point: | 183.4 °C |
Hazard Symbols: | Xi |
PSA: | 54.32000 |
LogP: | 2.51710 |
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This chemical is called Pyrimidine, 4-chloro-2-(methylthio)-6-(1-pyrrolidinyl)-, and its systematic name is 4-chloro-2-(methylsulfanyl)-6-(pyrrolidin-1-yl)pyrimidine. With the molecular formula of C9H12ClN3S, its molecular weight is 229.72. The CAS registry number of this chemical is 339017-59-3. Additionally, its product categories are Azoles; Blocks; Pyridines.
Other characteristics of the Pyrimidine, 4-chloro-2-(methylthio)-6-(1-pyrrolidinyl)- can be summarised as followings: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 37.28; (6)ACD/BCF (pH 7.4): 37.29; (7)ACD/KOC (pH 5.5): 463.98; (8)ACD/KOC (pH 7.4): 464.04; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.32 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 60.17 cm3; (15)Molar Volume: 170.5 cm3; (16)Polarizability: 23.85×10-24cm3; (17)Surface Tension: 62.5 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 183.4 °C; (20)Enthalpy of Vaporization: 62.77 kJ/mol; (21)Boiling Point: 379.6 °C at 760 mmHg; (22)Vapour Pressure: 5.78E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1nc(nc(c1)N2CCCC2)SC
2.InChI: InChI=1/C9H12ClN3S/c1-14-9-11-7(10)6-8(12-9)13-4-2-3-5-13/h6H,2-5H2,1H3
3.InChIKey: VVDFPCMQZZEGAD-UHFFFAOYAH