3-[(1Z,6Z,12Z,17Z)-5-(2-carboxyethyl)-22-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid

• ChemBase ID: 105773
• Molecular Formular: C34H32ClCoN4O4
• Molecular Mass: 655.02848
• Monoisotopic Mass: 654.1444032
• SMILES: CC1=C(CCC(=O)O)C2=Cc3c(CCC(=O)O)c(C)c4C=C5N=C(C=c6n([Co](Cl)n34)c(=CC1=N2)c(C)c6C=C)C(=C5C=C)C
• Canonical SMILES: C=CC1=C(C)C2=NC1=Cc1c(C)c(c3n1[Co](n1c(=C2)c(C=C)c(c1=CC1=NC(=C3)C(=C1C)CCC(=O)O)C)Cl)CCC(=O)O
• InChI: InChI=1S/C34H34N4O4.ClH.Co/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: WWNXKQFLDNSNDN-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1Z,6Z,12Z,17Z)-5-(2-carboxyethyl)-22-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid; 3-[20-(2-carboxyethyl)-22-chloro-10,15-diethenyl-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoic acid
• IUPAC Traditional name: 3-[(1Z,6Z,12Z,17Z)-5-(2-carboxyethyl)-22-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoic acid; 3-[20-(2-carboxyethyl)-22-chloro-10,15-diethenyl-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoic acid
• Synonyms: Protoporphyrin IX cobalt chloride; COBALTIC PROTOPORPHYRIN IX CHLORIDE; 原卟啉氯化钴

Database IDs

• CAS Number: 102601-60-5; 12601-60-5
• MDL Number: MFCD00216774
• PubChem SID: 162092833
• PubChem CID: 9961203

CALCULATED PROPERTIES

• Acid pKa: 3.8281195
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.102867
• LogD (pH = 7.4): 1.6445948
• Log P: 7.598973
• Molar Refractivity: 171.1689 cm^3
• Polarizability: 71.46439 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - C1900

包装
100 mg in glass bottle
Application
Reactant involved in studies of:
• Enzyme models of hCBS heme group function1
• Electrocatalytic reduction of oxygen at electropolymerized films of porphyrins2
• Electrochemical redox behavior3
• Nitrogen(II) oxide coordination by metal porphyrins4