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Cas Database

Name	Protoporphyrin IX dimethyl ester	EINECS	226-870-3
CAS No.	5522-66-7	Density	1.221 g/cm³
PSA	108.90000	LogP	4.21740
Solubility	N/A	Melting Point	225-228 °C(lit.)
Formula	C₃₆H₃₈N₄O₄	Boiling Point	1016.967 °C at 760 mmHg
Molecular Weight	590.722	Flash Point	568.841 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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;	Article Data	53

Protoporphyrin IX dimethyl ester Synthetic route

: 67-56-1
methanol

: 13496-05-4, 16009-13-5
hemin

: 5522-66-7
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester

Conditions

Conditions	Yield
With pyridine; diammonium iron(II) sulfate hexahydrate; acetyl chloride In dichloromethane for 1h; Cooling;	99%

: 67-56-1
methanol

: 553-12-8
protoporphyrin IX

: 5522-66-7
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester

Conditions

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.

: 553-12-8
protoporphyrin IX

: 5522-66-7
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester

Conditions

Conditions	Yield
With sulfuric acid In methanol for 12h; Darkness;	79%

: 67-56-1
methanol

: 50865-01-5
protoporphyrin IX disodium salt

: 5522-66-7
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester

Conditions

Conditions	Yield
With sulfuric acid at 0℃;	54%

: 123411-35-8
dimethyl 7,12-diiodo-3,8,13,17-tetramethylporphyrin-2,18-dipropionate

: 75927-49-0
pinacol vinylboronate

: 5522-66-7
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester

Conditions

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%

: 186581-53-3, 908094-01-9
diazomethane

: 553-12-8
protoporphyrin IX

: 5522-66-7
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester

: 32562-61-1, 119366-88-0, 119366-89-1, 131070-54-7, 131070-74-1
hematoporphyrin-dimethyl ester

: 5522-66-7
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester

Conditions

Conditions	Yield
at 190℃; im Hochvakuum;

: 51589-12-9, 143028-39-1, 143028-40-4
protoporphyrin

: 5522-66-7
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester

Conditions

Conditions	Yield
at 155℃; im Hochvakuum;
With hydrogen bromide; acetic acid

: 186581-53-3, 908094-01-9
diazomethane

: 64-19-7
acetic acid

: 3-(1-ethoxyethyl)-8-(1-hydroxyethyl)deuteroporphyrin dimethyl ester

A: 66154-82-3
8-(1-acetoxyethyl)-3-vinyldeuteroporphyrin dimethyl ester

B: 3-(1-acetoxyethyl)-8-vinyldeuteroporphyrin dimethyl ester

C: 5522-66-7
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester

D: 75162-69-5
8-(1-acetoxyethyl)-3-(1-ethoxyethyl)deuteroporphyrin dimethyl ester

Conditions

Conditions	Yield
With sulfuric acid 1.) 20 min, RT; Yield given. Multistep reaction. Further byproducts given. Yields of byproduct given;

...Expand

: 186581-53-3, 908094-01-9
diazomethane

: 64-19-7
acetic acid

: 14459-29-1
hematoporphyrin

A: 75162-77-5, 93175-17-8, 93175-18-9, 127997-63-1
2(4)-(1-hydroxyethyl)-4(2)-vinyldeuteroporphyrin dimethyl ester

B: 66154-82-3
8-(1-acetoxyethyl)-3-vinyldeuteroporphyrin dimethyl ester

C: 3-(1-acetoxyethyl)-8-vinyldeuteroporphyrin dimethyl ester

D: 5522-66-7
3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid dimethyl ester

Conditions

Conditions	Yield
With sulfuric acid 1.) 20 min, RT; Yield given. Multistep reaction. Further byproducts given. Yields of byproduct given;

...Expand

Protoporphyrin IX dimethyl ester Specification

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 C₃₆H₃₈N₄O₄and 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

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