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| CAS No.: | 19660-77-6 |
|---|---|
| Name: | CHLORIN E6 |
| Molecular Structure: | |
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| Formula: | C34H36N4O6 |
| Molecular Weight: | 596.683 |
| Synonyms: | 2-Porphinepropionicacid, 18-carboxy-20-(carboxymethyl)-13-ethyl-2b,3-dihydro-3b,7,12,17-tetramethyl-8-vinyl- (8CI);21H,23H-Porphine-2-propanoic acid,18-carboxy-20-(carboxymethyl)-8-ethenyl-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-,(2S-trans)-;Chlorine e6 (6CI,7CI);Chlorin a6;Chlorin e6;Chlorine a6;Chlorophyllin;Photochlorine;Photolon;Phytochlorin;Phytochlorin e6;Phytochlorine e6;Chlorine e6; |
| EINECS: | 243-209-4 |
| Density: | 1.321 g/cm3 |
| Boiling Point: | 1048.3 ºC at 760 mmHg |
| Flash Point: | 587.8 ºC |
| PSA: | 168.20000 |
| LogP: | 3.72630 |
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Specification
The IUPAC name of Chlorin E6 is (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid. With the CAS registry number 19660-77-6, it is also named as Phytochlorin. In addition, its molecular formula is C34H36N4O6 and its molecular weight is 596.67. The product's categories are porphyrins, natural porphyrins and derivitives, and its other registry numbers are 127770-19-8, 130-47-2, 220255-92-5, 23725-01-1, 25657-46-9, 261522-17-2, 28068-81-7, 482-17-7 and 53255-00-8. Moreover, this chemical is degradation products of Chlorophyll, which was refined by modern technology and used natural Chlorophyll. Besides, it is an excellent photosensitizer.
The other characteristics of Chlorin E6 can be summarized as: (1)EINECS: 243-209-4; (2)ACD/LogP: 6.73; (3)# of Rule of 5 Violations: 4; (4)H bond acceptors: 10; (5)H bond donors: 5; (6)Freely Rotating Bonds: 8; (7)XLogP3-AA: 4.6; (8)Rotatable Bond Count: 8; (9)Tautomer Count: 1001; (10)Exact Mass: 596.263485; (11)MonoIsotopic Mass: 596.263485; (12)Heavy Atom Count: 44; (13)Complexity: 1090; (14)Polar Surface Area: 114.54 Å2; (15)Index of Refraction: 1.642; (16)Molar Refractivity: 163.25 cm3; (17)Molar Volume: 451.6 cm3; (18)Polarizability: 64.72×10-24cm3; (19)Surface Tension: 64.5 dyne/cm; (20)Density: 1.321 g/cm3; (21)Flash Point: 587.8 °C; (22)Enthalpy of Vaporization: 160.7 kJ/mol; (23)Boiling Point: 1048.3 °C at 760 mmHg; (24)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)CC[C@@H]5c3nc(cc4c(c(\C=C)c(cc1c(c(c(n1)cc\2nc(/C(=C/2C)C(=O)O)c3CC(=O)O)CC)C)n4)C)[C@H]5C
(2)InChI:InChI=1/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-/t17-,21-/m0/s1