7-amino-8-(2,4-dihydroxyphenyl)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-3,10-dihydro-2H-phenoxazin-3-one; 8-(2,4-dihydroxyphenyl)-7-hydroxy-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-3,10-dihydro-2H-phenoxazin-3-one

• ChemBase ID: 108104
• Molecular Formular: C48H31N3O13
• Molecular Mass: 857.77204
• Monoisotopic Mass: 857.18568807
• SMILES: Nc1cc2c([nH]c3c/c(=C/4\C=CC(=O)C=C4O)/c(=O)cc3o2)cc1c1c(O)cc(O)cc1.Oc1cc(O)c(cc1)c1cc2c(oc3cc(=O)/c(=C/4\C=CC(=O)C=C4O)/cc3[nH]2)cc1O
• Canonical SMILES: Oc1ccc(c(c1)O)c1cc2[nH]c3c/c(=C/4\C=CC(=O)C=C4O)/c(=O)cc3oc2cc1N.Oc1ccc(c(c1)O)c1cc2[nH]c3c/c(=C\4/C=CC(=O)C=C4O)/c(=O)cc3oc2cc1O
• InChI: InChI=1S/C24H16N2O6.C24H15NO7/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;26-11-1-3-13(19(28)5-11)15-7-17-23(9-21(15)30)32-24-10-22(31)16(8-18(24)25-17)14-4-2-12(27)6-20(14)29/h1-10,26-27,29-30H,25H2;1-10,25-26,28-30H
• InChIKey: PQYZLQCKWSFLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-8-(2,4-dihydroxyphenyl)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-3,10-dihydro-2H-phenoxazin-3-one; 8-(2,4-dihydroxyphenyl)-7-hydroxy-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-3,10-dihydro-2H-phenoxazin-3-one
• IUPAC Traditional name: 7-amino-8-(2,4-dihydroxyphenyl)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-10H-phenoxazin-3-one; 8-(2,4-dihydroxyphenyl)-7-hydroxy-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-10H-phenoxazin-3-one
• Synonyms: LACMOID

Database IDs

• CAS Number: 33869-21-5
• PubChem SID: 162093578
• PubChem CID: 16211780

CALCULATED PROPERTIES

• Acid pKa: 8.038034
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.343126
• LogD (pH = 7.4): 1.2636756
• Log P: 1.355346
• Molar Refractivity: 125.2872 cm^3
• Polarizability: 44.900795 Å^3
• Polar Surface Area: 142.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206091

MP Biomedicals Rare Chemical collection