2-[4,5-bis({[bis(pyridin-2-ylmethyl)amino]methyl})-2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl]benzoic acid

• ChemBase ID: 153820
• Molecular Formular: C46H36Cl2N6O5
• Molecular Mass: 823.72124
• Monoisotopic Mass: 822.21242364
• SMILES: c1ccc(c(c1)c1c2cc(c(c(c2oc2c(c(=O)c(cc12)Cl)CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1)O)Cl)C(=O)O
• Canonical SMILES: Clc1cc2c(c(c1=O)CN(Cc1ccccn1)Cc1ccccn1)oc1c(c2c2ccccc2C(=O)O)cc(c(c1CN(Cc1ccccn1)Cc1ccccn1)O)Cl
• InChI: InChI=1S/C46H36Cl2N6O5/c47-39-21-35-41(33-15-1-2-16-34(33)46(57)58)36-22-40(48)43(56)38(28-54(25-31-13-5-9-19-51-31)26-32-14-6-10-20-52-32)45(36)59-44(35)37(42(39)55)27-53(23-29-11-3-7-17-49-29)24-30-12-4-8-18-50-30/h1-22,55H,23-28H2,(H,57,58)
• InChIKey: NKEYRLVORYSIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,5-bis({[bis(pyridin-2-ylmethyl)amino]methyl})-2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl]benzoic acid
• IUPAC Traditional name: 2-[4,5-bis({[bis(pyridin-2-ylmethyl)amino]methyl})-2,7-dichloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
• Synonyms: 4′,5′-Bis[bis(2-pyridylmethyl)aminomethyl]-2′,7′-dichlorofluorescein; Zinpyr-1

Database IDs

• CAS Number: 288574-78-7
• MDL Number: MFCD04039712
• PubChem SID: 162247959; 24865397
• PubChem CID: 4250764

CALCULATED PROPERTIES

• Acid pKa: -0.10131866
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 3.2063336
• LogD (pH = 7.4): 1.0363643
• Log P: 3.8012233
• Molar Refractivity: 237.144 cm^3
• Polarizability: 86.962746 Å^3
• Polar Surface Area: 141.87 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 492 nm; λem 527 nm in PBS, Zn2+

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPCE)
• Empirical Formula (Hill Notation): C46H36Cl2N6O5

DETAILS

Sigma Aldrich - 40667

Application
Suitable for the fluorometric detection of zinc.