-
Name
Purpurin 18
- EINECS
- CAS No. 25465-77-4
- Density 1.313 g/cm3
- Solubility
- Melting Point
- Formula C33H32N4O5
- Boiling Point 1046.1 °C at 760 mmHg
- Molecular Weight 564.63
- Flash Point 586.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Purpurin 18;21H,23H-Porphine-2,20-dicarboxylic acid,18-(2-carboxyethyl)-12-ethenyl-7-ethyl-17,18-dihydro-3,8,13,17-tetramethyl-,cyclic 2,20-anhydride, (17S-trans)-;Purpurin a;(17S-trans)-18-(2-Carboxyethyl)-12-ethenyl-7-ethyl-17,18-dihydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,20-dicarboxylic acid cyclic 2,20-anhydride;(17S,18S)-18-(2-Carboxyethyl)-12-vinyl-7-ethyl-17,18-dihydro-3,8,13,17-tetramethyl-21H,23H-porphyrin-2,20-dicarboxylic acid 2,20-anhydride;3,8,13,17β-Tetramethyl-7-ethyl-12-ethenyl-18α-(2-carboxyethyl)-17,18-dihydro-21H,23H-porphyrin-2,20-dicarboxylic acid 2,20-anhydride;PP-18;
- PSA 136.97000
- LogP 3.25040
Purpurin 18 Specification
This chemical is called Purpurin 18, and it can also be named as Purpurin a. With the CAS number of 25465-77-4, its systematic name is 21H,23H-Porphine-2,20-dicarboxylic acid, 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-17,18-dihydro-3,8,13,17-tetramethyl-, cyclic 2,20-anhydride, (17S-trans)-. In addition, the molecular formula of the Purpurin 18 is C33H32N4O5, and its molecular weight is 564.63. However, this chemical is green-brown solid, and it is isolated from chlorophyll.
Other characteristics of the Purpurin 18 can be summarised as followings: (1)ACD/LogP: 5.93; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 9; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 138.03 Å2; (7)Index of Refraction: 1.641; (8)Molar Refractivity: 155.24 cm3; (9)Molar Volume: 429.8 cm3; (10)Polarizability: 61.54×10-24cm3; (11)Surface Tension: 60.1 dyne/cm; (12)Density: 1.313 g/cm3; (13)Flash Point: 586.5 °C; (14)Enthalpy of Vaporization: 160.33 kJ/mol; (15)Boiling Point: 1046.1 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)CC[C@@H]6c1nc(cc5nc(cc4nc(cc2nc3c1C(=O)OC(=O)c3c2C)C(\CC)=C4\C)c(C=C)c5C)[C@H]6C
(2)InChI: InChI=1/C33H32N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(38)39)30(36-23)29-31-28(32(40)42-33(29)41)17(6)24(37-31)13-26-19(8-2)15(4)22(35-26)12-25(18)34-21/h7,11-13,16,20,34,37H,1,8-10H2,2-6H3,(H,38,39)/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,30-29+/t16-,20-/m0/s1
(3)InChIKey: BJKHCHNVSUFKBF-HUNLNFSZBD
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