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CAS No.: | 5522-66-7 |
---|---|
Name: | Protoporphyrin IX dimethyl ester |
Article Data: | 53 |
Molecular Structure: | |
Formula: | C36H38N4O4 |
Molecular Weight: | 590.722 |
Synonyms: | 2,18-Porphinedipropionicacid, 3,7,12,17-tetramethyl-8,13-divinyl-, dimethyl ester (8CI);21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-,dimethyl ester (9CI);Protoporphyrin IX di-Me ester (6CI);Protoporphyrindimethyl ester (7CI);NSC 19666;Protoporphyrin IX dimethyl ester;ProtoporphyrinIX methyl ester; |
EINECS: | 226-870-3 |
Density: | 1.221 g/cm3 |
Melting Point: | 225-228 °C(lit.) |
Boiling Point: | 1016.967 °C at 760 mmHg |
Flash Point: | 568.841 °C |
PSA: | 108.90000 |
LogP: | 4.21740 |
methanol
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester
Conditions | Yield |
---|---|
With pyridine; diammonium iron(II) sulfate hexahydrate; acetyl chloride In dichloromethane for 1h; Cooling; | 99% |
methanol
protoporphyrin IX
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester
Conditions | Yield |
---|---|
at 20℃; for 6h; Fischer-Speier Esterification; | 98% |
With sulfuric acid at -10℃; for 18h; Inert atmosphere; Schlenk technique; Darkness; | 95% |
With trimethyl orthoformate; sulfuric acid for 0.75h; Ambient temperature; | 71 % Chromat. |
protoporphyrin IX
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester
Conditions | Yield |
---|---|
With sulfuric acid In methanol for 12h; Darkness; | 79% |
methanol
protoporphyrin IX disodium salt
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester
Conditions | Yield |
---|---|
With sulfuric acid at 0℃; | 54% |
dimethyl 7,12-diiodo-3,8,13,17-tetramethylporphyrin-2,18-dipropionate
pinacol vinylboronate
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester
Conditions | Yield |
---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate In tetrahydrofuran at 80℃; for 18h; Suzuki-Miyaura Coupling; Inert atmosphere; | 38% |
diazomethane
protoporphyrin IX
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester
hematoporphyrin-dimethyl ester
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester
Conditions | Yield |
---|---|
at 190℃; im Hochvakuum; |
protoporphyrin
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester
Conditions | Yield |
---|---|
at 155℃; im Hochvakuum; | |
With hydrogen bromide; acetic acid |
diazomethane
acetic acid
A
8-(1-acetoxyethyl)-3-vinyldeuteroporphyrin dimethyl ester
C
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester
D
8-(1-acetoxyethyl)-3-(1-ethoxyethyl)deuteroporphyrin dimethyl ester
Conditions | Yield |
---|---|
With sulfuric acid 1.) 20 min, RT; Yield given. Multistep reaction. Further byproducts given. Yields of byproduct given; |
diazomethane
acetic acid
hematoporphyrin
A
2(4)-(1-hydroxyethyl)-4(2)-vinyldeuteroporphyrin dimethyl ester
B
8-(1-acetoxyethyl)-3-vinyldeuteroporphyrin dimethyl ester
D
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester
Conditions | Yield |
---|---|
With sulfuric acid 1.) 20 min, RT; Yield given. Multistep reaction. Further byproducts given. Yields of byproduct given; |
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The CAS register number of Protoporphyrin IX dimethyl ester is 5522-66-7. It also can be called as Dimethyl 8,13-divinyl-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionate and the systematic name about this chemical is methyl 3-[7,12-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate. The molecular formula about this chemical is C36H38N4O4 and the molecular weight is 590.71.
Physical properties about Protoporphyrin IX dimethyl ester are: (1)ACD/LogP: 5.60; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 10; (6)Polar Surface Area: 109.96Å2; (7)Index of Refraction: 1.63; (8)Molar Refractivity: 172.296 cm3; (9)Molar Volume: 483.951 cm3; (10)Polarizability: 68.303x10-24cm3; (11)Surface Tension: 55.381 dyne/cm; (12)Enthalpy of Vaporization: 148.769 kJ/mol; (13)Boiling Point: 1016.967 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)CCc2c(C)c1cc5nc(cc4nc(cc3nc(cc2n1)C(/CCC(=O)OC)=C3/C)c(C)c4C=C)C(/C)=C5/C=C
(2)InChI: InChI=1/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-
(3)InChIKey: WASRLAPXOHTNAX-MFBGAUBSBN
(4)Std. InChI: InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-
(5)Std. InChIKey: WASRLAPXOHTNAX-MFBGAUBSSA-N