1-amino-4-(ethylamino)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile

• ChemBase ID: 798725
• Molecular Formular: C17H13N3O2
• Molecular Mass: 291.30402
• Monoisotopic Mass: 291.10077667
• SMILES: c1ccc2C(=O)c3c(cc(c(c3C(=O)c2c1)N)C#N)NCC
• Canonical SMILES: CCNc1cc(C#N)c(c2c1C(=O)c1c(C2=O)cccc1)N
• InChI: InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3
• InChIKey: ATXPWKWYLDEURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-(ethylamino)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile
• IUPAC Traditional name: 1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-carbonitrile
• Synonyms: 1-amino-4-(ethylamino)-9,10-dihydro-9,10-dioxoanthracene-2-carbonitrile

Database IDs

• CAS Number: 62570-50-7

CALCULATED PROPERTIES

• Acid pKa: 18.56793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0732994
• LogD (pH = 7.4): 3.0754352
• Log P: 3.0754623
• Molar Refractivity: 86.5154 cm^3
• Polarizability: 31.09761 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%