3-[(2Z,7Z,11Z,16Z)-5-(2-carboxyethyl)-22-chloro-15,20-diethenyl-4,10,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-9-yl]propanoic acid

• ChemBase ID: 131608
• Molecular Formular: C34H32ClFeN4O4
• Molecular Mass: 651.94028
• Monoisotopic Mass: 651.1461457
• SMILES: Cc1c2=CC3=NC(=Cc4c(c(c5n4[Fe](n2c(=CC2=NC(=C5)C(=C2CCC(=O)O)C)c1CCC(=O)O)Cl)C=C)C)C(=C3C)C=C
• Canonical SMILES: C=CC1=C(C)C2=NC1=Cc1c(C)c(c3n1[Fe](n1c(=C2)c(C)c(c1=CC1=NC(=C3)C(=C1CCC(=O)O)C)CCC(=O)O)Cl)C=C
• 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/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: BTIJJDXEELBZFS-HXFTUNQESA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2Z,7Z,11Z,16Z)-5-(2-carboxyethyl)-22-chloro-15,20-diethenyl-4,10,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-9-yl]propanoic acid
• IUPAC Traditional name: 3-[(2Z,7Z,11Z,16Z)-5-(2-carboxyethyl)-22-chloro-15,20-diethenyl-4,10,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-9-yl]propanoic acid
• Synonyms: Chloro(protoporphyrinato)iron(III); Chlorohemin; Chloroprotoporphyrin IX iron(III); Ferriprotoporphyrin IX chloride; Hemin(chloride); Hemin; Haemin; Hemin (porcine); 血晶素

Database IDs

• CAS Number: 16009-13-5
• EC Number: 240-140-1
• MDL Number: MFCD00010726
• Beilstein Number: 5229914
• Merck Index: 144644
• PubChem SID: 24895699

CALCULATED PROPERTIES

• Acid pKa: 3.8323324
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.262864
• LogD (pH = 7.4): 2.8020196
• Log P: 8.751007
• Molar Refractivity: 171.1689 cm^3
• Polarizability: 71.40086 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• RTECS: LJ8080000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80%; 98+%
• Biological Source: from bovine

DETAILS

Sigma Aldrich - H5533

Frequently Asked Questions
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