1-[(2-hydroxyethyl)amino]-4-[(3-hydroxypropyl)amino]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 291198
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: O=C1c2c(cccc2)C(=O)c2c(NCCCO)ccc(NCCO)c12
• Canonical SMILES: OCCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCO
• InChI: InChI=1S/C19H20N2O4/c22-10-3-8-20-14-6-7-15(21-9-11-23)17-16(14)18(24)12-4-1-2-5-13(12)19(17)25/h1-2,4-7,20-23H,3,8-11H2
• InChIKey: XWIBNOGPNKMAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxyethyl)amino]-4-[(3-hydroxypropyl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-[(2-hydroxyethyl)amino]-4-[(3-hydroxypropyl)amino]anthracene-9,10-dione
• Synonyms: 1-((2-Hydroxyethyl)amino)-4-((3-hydroxypropyl)amino)anthracene-9,10-dione

Database IDs

• CAS Number: 67674-26-4
• MDL Number: MFCD16038741
• PubChem SID: 180676729
• PubChem CID: 105526

CALCULATED PROPERTIES

• Acid pKa: 15.426382
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.8111869
• LogD (pH = 7.4): 1.8435888
• Log P: 1.8440181
• Molar Refractivity: 98.9886 cm^3
• Polarizability: 36.037304 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%