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33869-21-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:108104 http://www.chembase.cn/molecule-108104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
33869-21-5
PubChem SID
162093578
PubChem CID
16211780

DATA SOURCES

DATA SOURCES

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MP Biomedicals
05206091 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.038034  H Acceptors
H Donor LogD (pH = 5.5) 1.343126 
LogD (pH = 7.4) 1.2636756  Log P 1.355346 
Molar Refractivity 125.2872 cm3 Polarizability 44.900795 Å3
Polar Surface Area 142.11 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05206091 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

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