1,5-Diaminochloro-4,8-dihydroxy-9,10-anthracenedione

C₁₄H₉ClN₂O₄CAS 12217-79-7304.69 g/mol

Open in Covalent MOL file

Aryl halide Ketone Phenol Primary amine

Properties

Molecular formula: C₁₄H₉ClN₂O₄
Molar mass: 304.69 g/mol
Exact mass: 304.0251 Da
logP: 1.69Crippen estimate
Polar surface area: 126.6 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 0

Identifiers

CAS number

12217-79-7

SMILES

C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=C(C=C3O)Cl)N)O

InChIKey

SIRMWLMEYFPGAD-UHFFFAOYSA-N

InChI

InChI=1S/C14H9ClN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2

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Names and synonyms

3 names

9,10-Anthracenedione, 1,5-diaminochloro-4,8-dihydroxy-
1,5-Dihydroxy-4,8-diaminochloroanthraquinone
Disperse blue 56

Work with 1,5-Diaminochloro-4,8-dihydroxy-9,10-anthracenedione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,5-Diamino-4,8-dihydroxy-9,10-anthracenedione145-49-367 % similar Disperse blue 3512222-75-262 % similar 1-Amino-4-hydroxyanthraquinone116-85-855 % similar Disperse blue 12475-45-847 % similar 1,4,5,8-Tetrahydroxy-9,10-anthracenedione81-60-747 % similar 4,8-Dihydroxy-1,5-diaminoanthraquinone-3-sulfonic acid2150-60-947 % similar 1-Amino-2-bromo-4-hydroxy-9,10-anthracenedione116-82-543 % similar 1-Amino-5-chloroanthraquinone117-11-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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