1,4-diamino-2,3-dichloro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 293252
• Molecular Formular: C14H8Cl2N2O2
• Molecular Mass: 307.13152
• Monoisotopic Mass: 305.99628287
• SMILES: O=C1c2c(cccc2)C(=O)c2c(N)c(Cl)c(Cl)c(N)c12
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(N)c(c(c2N)Cl)Cl
• InChI: InChI=1S/C14H8Cl2N2O2/c15-9-10(16)12(18)8-7(11(9)17)13(19)5-3-1-2-4-6(5)14(8)20/h1-4H,17-18H2
• InChIKey: KZYAYVSWIPZDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diamino-2,3-dichloro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-diamino-2,3-dichloroanthracene-9,10-dione
• Synonyms: 1,4-Diamino-2,3-dichloroanthracene-9,10-dione

Database IDs

• CAS Number: 70956-27-3
• MDL Number: MFCD00035693
• PubChem SID: 180678783
• PubChem CID: 65731

CALCULATED PROPERTIES

• Acid pKa: 18.81741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.768839
• LogD (pH = 7.4): 3.768942
• Log P: 3.7689435
• Molar Refractivity: 80.1614 cm^3
• Polarizability: 29.427174 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%