1,5-diamino-4,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 85693
• Molecular Formular: C14H10N2O4
• Molecular Mass: 270.2402
• Monoisotopic Mass: 270.06405681
• SMILES: O=C1c2c(c(ccc2O)N)C(=O)c2c(ccc(c12)N)O
• Canonical SMILES: Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O
• InChI: InChI=1S/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,17-18H,15-16H2
• InChIKey: HSYLKWSCFRLSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diamino-4,8-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: diaminoanthrarufin
• Synonyms: 1,5-diamino-4,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

Database IDs

• CAS Number: 145-49-3
• MDL Number: MFCD00013722
• PubChem SID: 162072809
• PubChem CID: 67351

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.026184
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.252417
• LogD (pH = 7.4): 3.252687
• Log P: 3.2537236
• Molar Refractivity: 74.5136 cm^3
• Polarizability: 26.833181 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 0

PROPERTIES

Product Information

• Purity: TECH