1,5-diamino-2-chloro-4,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798962
• Molecular Formular: C14H9ClN2O4
• Molecular Mass: 304.68526
• Monoisotopic Mass: 304.02508446
• SMILES: c1cc(c2C(=O)c3c(cc(c(c3C(=O)c2c1O)N)Cl)O)N
• Canonical SMILES: Clc1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(N)ccc1O
• 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
• InChIKey: SIRMWLMEYFPGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diamino-2-chloro-4,8-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,5-diamino-2-chloro-4,8-dihydroxyanthracene-9,10-dione
• Synonyms: 1,5-diamino-2-chloro-4,8-dihydroxy-9,10-anthracenedione

Database IDs

• CAS Number: 12217-79-7

CALCULATED PROPERTIES

• Acid pKa: 8.353339
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.8566308
• LogD (pH = 7.4): 3.8115716
• Log P: 3.8577683
• Molar Refractivity: 79.3184 cm^3
• Polarizability: 28.76934 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%