4-[(dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one hydrochloride

• ChemBase ID: 131363
• Molecular Formular: C23H13Cl3N4O5
• Molecular Mass: 531.73212
• Monoisotopic Mass: 529.99515258
• SMILES: c1cc2c(c(c1)Nc1nc(nc(n1)Cl)Cl)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O.Cl
• Canonical SMILES: Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2Nc2nc(Cl)nc(n2)Cl)ccc(c1)O.Cl
• InChI: InChI=1S/C23H12Cl2N4O5.ClH/c24-20-27-21(25)29-22(28-20)26-15-3-1-2-14-18(15)19(32)34-23(14)12-6-4-10(30)8-16(12)33-17-9-11(31)5-7-13(17)23;/h1-9,30-31H,(H,26,27,28,29);1H
• InChIKey: PRYSKRAOJLXCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one hydrochloride
• IUPAC Traditional name: 4-[(dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one hydrochloride
• Synonyms: 6-DTAF; 6-([4,6-Dichlorotriazin-2-yl]amino)fluorescein hydrochloride

Database IDs

• CAS Number: 118357-32-7
• PubChem SID: 162225641
• PubChem CID: 23174318

CALCULATED PROPERTIES

• Acid pKa: 8.64022
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 6.99833
• LogD (pH = 7.4): 6.9741607
• Log P: 6.9986415
• Molar Refractivity: 127.1131 cm^3
• Polarizability: 46.606083 Å^3
• Polar Surface Area: 126.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C