Hematoporphyrin IX dimethyl ester

CAT: 0804-HY-W127786Size: 1 EachDry Ice: NoHazardous: No

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Description

Hematoporphyrin IX dimethyl ester is a biochemical reagent that can be used as a biological material or organic compound for life science related research.

CAS Number

5594-29-6

UNSPSC

12352200

Hazard Statement

H302-H315-H319-H335

Target

Biochemical Assay Reagents

Type

Biochemical Assay Reagents

Related Pathways

Others

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/hematoporphyrin-ix-dimethyl-ester.html

Solubility

10 mM in DMSO

Smiles

O=C(CCC(C1=N/2)=C(C)C2=C\C3=C(C(C)O)C(C)=C(/C=C4N=C(C(C)=C\4C(C)O)/C=C5N/C(C(CCC(OC)=O)=C\5C)=C\1)N3)OC

Molecular Formula

C36H42N4O6

Molecular Weight

626.74

Precautions

P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Shipping Conditions

Room temperature

Scientific Category

Biochemical Assay Reagents

Clinical Information

No Development Reported

Chemical Information

Hematoporphyrin IX dimethyl ester

CAS Number	5594-29-6
PubChem CID	169446
IUPAC Name	methyl 3-[8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
Molecular Formula	C36H42N4O6
Molecular Weight	626.7
XLogP	2.8
Topological Polar Surface Area	150
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Heavy Atom Count	46
Formal Charge	0
Complexity	1050

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)OC)C)C(=C3C)CCC(=O)OC)C(C)O

InChI

InChI=1S/C36H42N4O6/c1-17-23(9-11-33(43)45-7)29-16-30-24(10-12-34(44)46-8)18(2)26(38-30)14-31-36(22(6)42)20(4)28(40-31)15-32-35(21(5)41)19(3)27(39-32)13-25(17)37-29/h13-16,21-22,39-42H,9-12H2,1-8H3

InChIKey

LOXJDOVVTYSVAS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5594-29-6

CID: 169446

Formula: C36H42N4O6

MW: 626.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	626.7
XLogP3	2.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	626.31043507
Monoisotopic Mass	626.31043507
Topological Polar Surface Area	150 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1050
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-134990-01	Hematoporphyrin monomethyl ether
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T203002-01	Hematoporphyrin IX dimethyl ester
IA17876-01	Amlodipine dimethyl ester
TXB-00078-01	Biliverdin dimethyl ester
282090-01	Methotrexate dimethyl ester
sc-263028A	Bilirubin dimethyl ester
GTR19179840	Forsythide dimethyl ester
GTR19244397-01	Crocetine dimethyl ester
AR-N09001-01	Nicardipine Dimethyl Ester
TRC-O586010-250MG	Olsalazine Dimethyl Ester
TYD-00958-01	Mesoporphyrin dimethyl ester

Hematoporphyrin IX dimethyl ester

Chemical Information

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