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6453-67-4

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Basic Information
CAS No.: 6453-67-4
Name: MPP A
Article Data: 70
Molecular Structure:
Molecular Structure of 6453-67-4 (MPP A)
Formula: C34H36N4O3
Molecular Weight: 548.685
Synonyms: 3-Phorbinepropanoicacid, 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, methyl ester,(3S-trans)-;3-Phorbinepropionic acid,14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinyl-, methyl ester (8CI);Pyropheophorbide a methyl ester (6CI,7CI);MePPP;Methyl pyrophaeophorbide a;Methyl pyropheophorbide a;NSC 267052;Pyropheophorbide-alpha methyl ester;
Density: 1.28 g/cm3
Boiling Point: 924.1 °C at 760 mmHg
Flash Point: 512.7 °C
PSA: 99.67000
LogP: 4.22820
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Specification

The Pyropheophorbide-alpha methyl ester with the CAS number 6453-67-4 is also called 3-Phorbinepropanoicacid, 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, methyl ester, (3S,4S)-. The systematic name is methyl 3-(9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-24,25-dihydrophorbin-3-yl)propanoate. Its molecular formula is C34H36N4O3. This chemical belongs to the following product categories: (1)Natural Porphyrins and Derivitives; (2)Porphyrins.

The properties of the chemical are: (1)ACD/LogP: 6.96; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 7; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 79.01Å2; (7)Index of Refraction: 1.641; (8)Molar Refractivity: 154.62 cm3; (9)Molar Volume: 428.1 cm3; (10)Polarizability: 61.29×10-24cm3; (11)Surface Tension: 64.8 dyne/cm; (12)Enthalpy of Vaporization: 134.48 kJ/mol; (13)Vapour Pressure: 3.37×10-35 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCC6c2nc(cc5c(c(\C=C)c(cc1c(c(c(n1)cc\3nc4c2CC(=O)\C4=C/3C)CC)C)n5)C)C6C
(2)InChI: InChI=1/C34H36N4O3/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24/h8,13-15,18,22,35-36H,1,9-12H2,2-7H3/b24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,33-23-
(3)InChIKey: GMAXFIKWICOTGY-XGMUFTKKBY