3'-hydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yl 4-carbamimidamidobenzoate hydrochloride

• ChemBase ID: 131561
• Molecular Formular: C28H20ClN3O6
• Molecular Mass: 529.9279
• Monoisotopic Mass: 529.10406306
• SMILES: c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)OC(=O)c1ccc(cc1)NC(=N)N)O.Cl
• Canonical SMILES: NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.Cl
• InChI: InChI=1S/C28H19N3O6.ClH/c29-27(30)31-16-7-5-15(6-8-16)25(33)35-18-10-12-22-24(14-18)36-23-13-17(32)9-11-21(23)28(22)20-4-2-1-3-19(20)26(34)37-28;/h1-14,32H,(H4,29,30,31);1H
• InChIKey: TZOYWBUCJYLOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-hydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yl 4-carbamimidamidobenzoate hydrochloride
• IUPAC Traditional name: 3'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-6'-yl 4-carbamimidamidobenzoate hydrochloride
• Synonyms: Fluorescein mono-p-guanidinobenzoate hydrochloride

Database IDs

• CAS Number: 83616-10-8
• MDL Number: MFCD00156112
• PubChem SID: 162225839
• PubChem CID: 134314

CALCULATED PROPERTIES

• Acid pKa: 9.030796
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.0187492
• LogD (pH = 7.4): 4.505131
• Log P: 4.684307
• Molar Refractivity: 147.1759 cm^3
• Polarizability: 50.79961 Å^3
• Polar Surface Area: 143.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - F9275

Application
An active-site titrant of serine proteases