5,6-diamino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one; bis(propan-2-ol)

• ChemBase ID: 133710
• Molecular Formular: C26H30N2O7
• Molecular Mass: 482.5256
• Monoisotopic Mass: 482.20530131
• SMILES: CC(C)O.CC(C)O.c1cc2c(cc1O)Oc1cc(ccc1C12c2cc(c(cc2C(=O)O1)N)N)O
• Canonical SMILES: Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(N)c(c2)N)ccc(c1)O.CC(O)C.CC(O)C
• InChI: InChI=1S/C20H14N2O5.2C3H8O/c21-15-7-11-14(8-16(15)22)20(27-19(11)25)12-3-1-9(23)5-17(12)26-18-6-10(24)2-4-13(18)20;2*1-3(2)4/h1-8,23-24H,21-22H2;2*3-4H,1-2H3
• InChIKey: USEFIEWGHVUNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one; bis(propan-2-ol)
• IUPAC Traditional name: 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one; bis(isopropyl alcohol)
• Synonyms: 4,5-Diaminofluorescein; DAF-2; 4,5-Diaminofluorescein-Isopropanol adduct (1:2)

Database IDs

• CAS Number: 205391-01-1(freebase)
• MDL Number: MFCD11045988
• PubChem SID: 162227987
• PubChem CID: 71308705

CALCULATED PROPERTIES

• Acid pKa: 8.719012
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.2218163
• LogD (pH = 7.4): 2.2020288
• Log P: 2.222491
• Molar Refractivity: 100.6209 cm^3
• Polarizability: 36.704887 Å^3
• Polar Surface Area: 128.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - D2938

Application
Fluorescent detector of nitric oxide in culture medium, tissue sections and biopsy cells
Formula variant
isopropanol adduct
Legal Information
DAF-2 is manufactured by Daiichi Pure Chemicals Co., LTD.US Patent No. 5,874,590