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Basic Information
CAS No.: 15611-43-5
Name: MAGNESIUM CHLOROPHYLLIN, 13-98%
Molecular Structure:
Molecular Structure of 15611-43-5 (MAGNESIUM CHLOROPHYLLIN, 13-98%)
Formula: C34H31 Mg N4 O6 . 3 H
Molecular Weight: 495.90
Synonyms: Chlorophyllina (7CI); Magnesate(3-),[(7S,8S)-3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-21H,23H-porphine-7-propanoato(5-)-kN21,kN22,kN23,kN24]-, trihydrogen, (SP-4-2)-(9CI)
Density: g/cm3
Boiling Point: 801.6°Cat760mmHg
Flash Point: 438.6°C
Safety: Questionable carcinogen. Poison by intraperitoneal and intravenous routes.
PSA: 173.59000
LogP: 0.59980
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Chemistry

IUPAC Name: magnesium [18-(2-carboxyethyl)-20-(carboxymethyl)-1,2-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-ylidene]methanediolate 
Molecular Formula: C34H34MgN4O6
Molecular Weight: 618.96196 [g/mol]
H-Bond Donor: 3
H-Bond Acceptor: 10
Flash Point: 438.6 °C
Enthalpy of Vaporization: 132.75 kJ/mol
Boiling Point: 801.6 °C at 760 mmHg
Vapour Pressure: 1.01E-29 mmHg at 25°C
Canonical SMILES: CCC1=C(C2=NC1=CC3=C(C(=C([O-])[O-])C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=C2)
N5)C=C)C)C)CCC(=O)O)CC(=O)O)C)C.[Mg+2]
InChI: InChI=1S/C34H36N4O6.Mg/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;/h7,12-14,17,21,35,43-44H,1,8-11H2,2-6H3,(H,39,
40)(H,41,42);/q;+2/p-2
InChIKey: PTADZZOCKJDRAG-UHFFFAOYSA-L
Structure of Chlorophyllin (CAS NO.15611-43-5):

Toxicity Data With Reference

1.    

dnd-hmn-leu 1 µmol/L

     MUREAV    Mutation Research. 468 (2000),93.
2.    

cyt-orl-mus 3 mg/kg

     MUREAV    Mutation Research. 301 (1993),33.
3.    

orl-rat TDLo:193.2 mg/kg/46 W-C:CAR

     CRNGDP    Carcinogenesis. 22 (2000),315.
4.    

ipr-mus LD50:400 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 4 (1954),19.
5.    

ivn-mus LD50:285 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 4 (1954),19.
6.    

ivn-gpg LDLo:80 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 4 (1954),19.

Safety Profile

Questionable carcinogen. Poison by intraperitoneal and intravenous routes.

Specification

  Chlorophyllin , its cas register number is 15611-43-5. It also can be called Magnesium [18-(2-carboxyethyl)-20-(carboxymethyl)-1,2-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-ylidene]methanediolate . Be careful that alkaline hydrolysis replaces methyl & phytyl ester groups of chlorophyll with Na or K.