1-[(propan-2-yl)amino]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 171858
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: c1cccc2c1C(=O)c1c(C2=O)cccc1NC(C)C
• Canonical SMILES: CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C
• InChI: InChI=1S/C17H15NO2/c1-10(2)18-14-9-5-8-13-15(14)17(20)12-7-4-3-6-11(12)16(13)19/h3-10,18H,1-2H3
• InChIKey: ATIYVSUEHXWMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(propan-2-yl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-(isopropylamino)anthracene-9,10-dione
• Synonyms: 1-[(1-Methylethyl)amino]-9,10-anthracenedione; Amaplast Red PC; C.I. 605060; C.I. Solvent Red 169; Solvent Red 169; 1-(Isopropylamino)anthraquinone; 1-isopropylamino-9,10-anthracenedione

Database IDs

• CAS Number: 27354-18-3
• PubChem SID: 164227768
• PubChem CID: 33790

CALCULATED PROPERTIES

• Acid pKa: 18.100163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.814334
• LogD (pH = 7.4): 3.8148603
• Log P: 3.8148673
• Molar Refractivity: 80.5122 cm^3
• Polarizability: 29.974813 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - I824015

It is useful as intermediates for dyes and pigments.

REFERENCES

• Franke, L., et al.: J. Med. Chem., 48, 6997 (2005)
• Guha, R., et al.: J. Chem. Inf. Model, 46, 1836 (2005)