1-bromo-4-(methylamino)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 106881
• Molecular Formular: C15H10BrNO2
• Molecular Mass: 316.1494
• Monoisotopic Mass: 314.98949057
• SMILES: CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
• Canonical SMILES: CNc1ccc(c2c1C(=O)c1ccccc1C2=O)Br
• InChI: InChI=1S/C15H10BrNO2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,1H3
• InChIKey: IIPRUQZTMZETSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(methylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-bromo-4-(methylamino)anthracene-9,10-dione
• Synonyms: 1-BROMO-4-METHYLAMINO-ANTHRAQUINONE TECHNICAL GRADE; 1-Bromo-4-methylamino-anthraquinone

Database IDs

• CAS Number: 128-93-8
• MDL Number: MFCD00035691
• PubChem SID: 162088315
• PubChem CID: 31418

CALCULATED PROPERTIES

• Acid pKa: 19.549566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8100827
• LogD (pH = 7.4): 3.8102348
• Log P: 3.810237
• Molar Refractivity: 78.9676 cm^3
• Polarizability: 29.036875 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.554

Product Information

• Purity: 95%
• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05201751

MP Biomedicals Rare Chemical collection