2-[20-(carboxymethyl)-22-chloro-9,14-diethenyl-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]acetic acid

• ChemBase ID: 106061
• Molecular Formular: C32H28ClFeN4O4
• Molecular Mass: 623.88712
• Monoisotopic Mass: 623.11484558
• SMILES: CC1=C(CC(=O)O)C2=NC1=Cc1c(C=C)c(C)c3C=C4N=C(C=c5n([Fe](Cl)n13)c(=C2)c(CC(=O)O)c5C)C(=C4C=C)C
• Canonical SMILES: C=CC1=C(C)C2=NC1=Cc1n3c(c(c1C)C=C)C=C1N=C(C=c4n(c(=C2)c(C)c4CC(=O)O)[Fe]3Cl)C(=C1C)CC(=O)O
• InChI: InChI=1S/C32H30N4O4.ClH.Fe/c1-7-19-15(3)23-11-24-17(5)21(9-31(37)38)29(35-24)14-30-22(10-32(39)40)18(6)26(36-30)13-28-20(8-2)16(4)25(34-28)12-27(19)33-23;;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H4,33,34,35,36,37,38,39,40);1H;/q;;+3/p-3
• InChIKey: MANKGYBLWAMRLW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[20-(carboxymethyl)-22-chloro-9,14-diethenyl-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]acetic acid
• IUPAC Traditional name: [20-(carboxymethyl)-22-chloro-9,14-diethenyl-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]acetic acid
• Synonyms: Hemin Chloride; HEMIN

Database IDs

• CAS Number: 16009-13-5
• EC Number: 240-140-1
• PubChem SID: 162087282
• PubChem CID: 0

CALCULATED PROPERTIES

• Acid pKa: 3.8456457
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.5670414
• LogD (pH = 7.4): 2.097518
• Log P: 7.987405
• Molar Refractivity: 161.9669 cm^3
• Polarizability: 67.71276 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 1539 °C
• Boiling Point: 2735 °C at 1013 hPa
• Auto Ignition Point: > 100 °C
• Density: 7.87 g/cm^3 at 25 °C
• Vapor Pressure: ca. .000001 hPa at 25 °C

Safety Information

• Storage Condition: 2-8°C, Protect from light
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• EU Hazard Identification Number: 11

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02198820

Porcine
Crystalline
Purity: 95%