8-(diethylamino)-3-hydroxy-12H-10-oxa-5-azatetraphen-12-one

• ChemBase ID: 158568
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: CCN(CC)c1ccc2c(c1)oc1cc(=O)c3ccc(cc3c1n2)O
• Canonical SMILES: CCN(c1ccc2c(c1)oc1c(n2)c2cc(O)ccc2c(=O)c1)CC
• InChI: InChI=1S/C20H18N2O3/c1-3-22(4-2)12-5-8-16-18(9-12)25-19-11-17(24)14-7-6-13(23)10-15(14)20(19)21-16/h5-11,23H,3-4H2,1-2H3
• InChIKey: BQNBSFWYKVAWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(diethylamino)-3-hydroxy-12H-10-oxa-5-azatetraphen-12-one
• IUPAC Traditional name: 8-(diethylamino)-3-hydroxy-10-oxa-5-azatetraphen-12-one
• Synonyms: 9-Diethylamino-2-hydroxy-5H-benz[a]phenoxazin-5-one

Database IDs

• CAS Number: 188712-74-5
• MDL Number: MFCD00559935
• PubChem SID: 162252704; 24871661
• PubChem CID: 3935796

CALCULATED PROPERTIES

• Acid pKa: 5.829509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3527558
• LogD (pH = 7.4): 2.0444305
• Log P: 3.4368365
• Molar Refractivity: 101.0048 cm^3
• Polarizability: 36.114628 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 °C (dec.)(lit.)
• Absorption Wavelength: λmax 547 nm

Safety Information

• German water hazard class: 3

Product Information

• Impurities: 2-3% DMF
• Empirical Formula (Hill Notation): C20H18N2O3