1H-Purine-2,6-dione,8-[(1E)-2-(3-chlorophenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl- supplier

Name
8-(3-CHLOROSTYRYL) CAFFEINE A2A ADENOSIN E RECEPTO
EINECS
CAS No. 147700-11-6
Article Data4
CAS DataBase
Density 1.36 g/cm³
Solubility
Melting Point 559.4 °C at 760 mmHg
Formula C₁₆H₁₅ClN₄O₂
Boiling Point 292.1 °C
Molecular Weight 330.77
Flash Point 292.1°C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1H-Purine-2,6-dione,8-[2-(3-chlorophenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl-, (E)-;8-(3-Chlorostyryl)caffeine;8-[(E)-2-(3-Chlorophenyl)vinyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione;1,3,7-Trimethyl-8-(3-chlorostyryl)xanthine;
PSA 61.82000
LogP 1.79450

1H-Purine-2,6-dione,8-[(1E)-2-(3-chlorophenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl- Specification

The 1H-Purine-2,6-dione,8-[(1E)-2-(3-chlorophenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl-, with the CAS registry number 147700-11-6, is also known as 1,3,7-Trimethyl-8-(3-chlorostyryl)xanthine. This chemical's molecular formula is C₁₆H₁₅ClN₄O₂ and molecular weight is 330.77. What's more, its systematic name is 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione.

Physical properties of 1H-Purine-2,6-dione,8-[(1E)-2-(3-chlorophenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl- are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 51.57; (6)ACD/BCF (pH 7.4): 51.57; (7)ACD/KOC (pH 5.5): 585.24; (8)ACD/KOC (pH 7.4): 585.24; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 58.44 Å²; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 89.3 cm³; (15)Molar Volume: 242.9 cm³; (16)Polarizability: 35.4×10^-24cm³; (17)Surface Tension: 50.4 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 292.1 °C; (20)Enthalpy of Vaporization: 84.17 kJ/mol; (21)Boiling Point: 559.4 °C at 760 mmHg; (22)Vapour Pressure: 1.52E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(c1)\C=C\c3nc2N(C(=O)N(C(=O)c2n3C)C)C
(2)InChI: InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
(3)InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-N

Product Name

8-(3-CHLOROSTYRYL) CAFFEINE A2A ADENOSIN E RECEPTO

1H-Purine-2,6-dione,8-[(1E)-2-(3-chlorophenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl- Specification

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