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Name
4-Chloro-2-(methylthio)-6-(pyrrolidin-1-yl)pyrimidine 98%
- EINECS
- CAS No. 339017-59-3
- Density 1.34 g/cm3
- Solubility
- Melting Point
- Formula C9H12ClN3S
- Boiling Point 379.6 °C at 760 mmHg
- Molecular Weight 229.72
- Flash Point 183.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
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Hazard Symbols
Xi
- Synonyms 4-Chloro-2-(methylthio)-6-(pyrrolidin-1-yl)pyrimidine 98%;4-Chloro-2-(methylthio)-6-(pyrrolidin-1-yl)pyrimidine
- PSA 54.32000
- LogP 2.51710
Pyrimidine, 4-chloro-2-(methylthio)-6-(1-pyrrolidinyl)- Specification
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
Related Products
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- Pyrimidine, 2,4-dichloro-6-ethyl-5-fluoro-
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