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5-Pyrimidinecarbonitrile, 4-amino-2-(ethylthio)-

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Name

5-Pyrimidinecarbonitrile, 4-amino-2-(ethylthio)-

EINECS N/A
CAS No. 16462-29-6 Density 1.326 g/cm3
PSA 100.89000 LogP 1.62368
Solubility N/A Melting Point N/A
Formula C7H8N4S Boiling Point 399.013 °C at 760 mmHg
Molecular Weight 180.233 Flash Point 195.116 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 16462-29-6 (4-AMINO-2-ETHYLSULFANYL-PYRIMIDINE-5-CARBONITRILE) Hazard Symbols N/A
Synonyms

4-Amino-2-ethylsulfanylpyrimidine-5-carbonitrile;

Article Data 12

5-Pyrimidinecarbonitrile, 4-amino-2-(ethylthio)- Specification

This chemical is called 5-Pyrimidinecarbonitrile, 4-amino-2-(ethylthio)-, and its systematic name is  4-amino-2-(ethylsulfanyl)pyrimidine-5-carbonitrile. With the molecular formula of C7H8N4S, its molecular weight is 180.23. The CAS registry number of this chemical is 16462-29-6.

Other characteristics of the 5-Pyrimidinecarbonitrile, 4-amino-2-(ethylthio)- can be summarised as followings: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 59; (8)ACD/KOC (pH 7.4): 59; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 100.89 Å2; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 47.805 cm3; (15)Molar Volume: 135.971 cm3; (16)Polarizability: 18.951×10-24cm3; (17)Surface Tension: 77.039 dyne/cm; (18)Density: 1.326 g/cm3; (19)Flash Point: 195.116 °C; (20)Enthalpy of Vaporization: 64.968 kJ/mol; (21)Boiling Point: 399.013 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1cnc(SCC)nc1N
2.InChI: InChI=1/C7H8N4S/c1-2-12-7-10-4-5(3-8)6(9)11-7/h4H,2H2,1H3,(H2,9,10,11)
3.InChIKey: CDCARNSWXSXOSR-UHFFFAOYAJ

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