7-amino-2,8-bis(2,4-dihydroxyphenyl)-3H-phenoxazin-3-one

• ChemBase ID: 148363
• Molecular Formular: C24H16N2O6
• Molecular Mass: 428.39364
• Monoisotopic Mass: 428.10083624
• SMILES: c1cc(c(cc1O)O)c1cc2c(cc1N)oc1cc(=O)c(cc1n2)c1ccc(cc1O)O
• Canonical SMILES: Oc1ccc(c(c1)O)c1cc2nc3cc(c(=O)cc3oc2cc1N)c1ccc(cc1O)O
• InChI: InChI=1S/C24H16N2O6/c25-17-9-23-18(7-15(17)13-3-1-11(27)5-20(13)29)26-19-8-16(22(31)10-24(19)32-23)14-4-2-12(28)6-21(14)30/h1-10,27-30H,25H2
• InChIKey: ABNVFGQXCGFSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2,8-bis(2,4-dihydroxyphenyl)-3H-phenoxazin-3-one
• IUPAC Traditional name: 7-amino-2,8-bis(2,4-dihydroxyphenyl)phenoxazin-3-one
• Synonyms: Lacmoid

Database IDs

• CAS Number: 33869-21-5
• MDL Number: MFCD00005035
• PubChem SID: 162242539; 24856600
• PubChem CID: 5964318

CALCULATED PROPERTIES

• Acid pKa: 8.48945
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 3.3490968
• LogD (pH = 7.4): 3.3155153
• Log P: 3.3498807
• Molar Refractivity: 122.156 cm^3
• Polarizability: 45.0518 Å^3
• Polar Surface Area: 145.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 611 nm

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

Product Information

• Empirical Formula (Hill Notation): C24H16N2O6

DETAILS

Sigma Aldrich - 274720

Packaging
10, 25 g in glass bottle