4-[7,12,17-tris(4-carboxyphenyl)-22-chloro-21,23,24,25-tetraaza-22-manganahexacyclo[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-2-yl]benzoic acid

• ChemBase ID: 106040
• Molecular Formular: C48H28ClMnN4O8
• Molecular Mass: 879.148969
• Monoisotopic Mass: 878.09761166
• SMILES: OC(=O)c1ccc(cc1)C1=C2C=CC(=N2)C(=c2ccc3=C(c4ccc(cc4)C(=O)O)C4=NC(=C(c5ccc(cc5)C(=O)O)c5ccc1n5[Mn](Cl)n23)C=C4)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C1=C2C=CC(=N2)C(=c2n3[Mn](n4c1ccc4C(=C1C=CC(=N1)C(=c3cc2)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)Cl)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C48H30N4O8.ClH.Mn/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);1H;/q;;+3/p-3/b41-33-,41-34?,42-35?,42-37-,43-36?,43-38?,44-39?,44-40?
• InChIKey: XHVDAQLNUQLQKW-XPTLVGKHSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7,12,17-tris(4-carboxyphenyl)-22-chloro-21,23,24,25-tetraaza-22-manganahexacyclo[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-2-yl]benzoic acid
• IUPAC Traditional name: 4-[7,12,17-tris(4-carboxyphenyl)-22-chloro-21,23,24,25-tetraaza-22-manganahexacyclo[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-2-yl]benzoic acid
• Synonyms: MnTBAP; MANGANESE (III) tetrakis-(4-BENZOIC ACID)PORPHYRIN

Database IDs

• PubChem SID: 162105902
• PubChem CID: 0

CALCULATED PROPERTIES

• Acid pKa: 3.4388807
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 2.9071586
• LogD (pH = 7.4): -3.8854182
• Log P: 8.629276
• Molar Refractivity: 229.3839 cm^3
• Polarizability: 98.359924 Å^3
• Polar Surface Area: 184.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate

Product Information

• Purity: ≥95%

DETAILS

MP Biomedicals - 02196048

Purity: >95%
Cell permeable SOD mimetic and a selective peroxynitrite scavenger. It is NOT a nitric oxide scavenger.

REFERENCES

• Faulkner, K.M., et al., Jour. of Biol. Act. , 269(38) : 23471-23476, (1994).