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Hemin chloride

CAT: 0024-sc-202646ASize: 10 gDry Ice: NoHazardous: No
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CAT#:0024-sc-202646ASize:10 g
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CAS Number
16009-13-5

Chemical Information

Npc76529

Hemin (trade name Panhematin) is an iron-containing porphyrin. More specifically, it is protoporphyrin IX containing a ferric iron ion (heme B) with a chloride ligand.

CAS Number16009-13-5
PubChem CID455658
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(3+);chloride
Molecular FormulaC34H32ClFeN4O4
Molecular Weight651.9
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity1010
SMILES
CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]
InChI
InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3
InChIKey
BTIJJDXEELBZFS-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Npc76529
CAS: 16009-13-5
CID: 455658
Formula: C34H32ClFeN4O4
MW: 651.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight651.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass651.146144
Monoisotopic Mass651.146144
Topological Polar Surface Area102 Ų
Heavy Atom Count44
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
C3984-25000Hemin chloride
238901-01Hemin Chloride, Porcine
TRC-H245648-1GHemin Chloride (Technical grade)
278827-01Hemin Chloride discontinued. see 238901
98457-01Hemin Chloride cryst. ex. Porcine extrapure, 98%
78372-01Hemin Chloride cryst. ex. Bovine extrapure, 98%
T5515-01Hemin

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