1-amino-2,4-dibromo-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 119392
• Molecular Formular: C14H7Br2NO2
• Molecular Mass: 381.01888
• Monoisotopic Mass: 378.88435247
• SMILES: c12c(C(=O)c3c(C1=O)cccc3)c(c(cc2Br)Br)N
• Canonical SMILES: Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N
• InChI: InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2
• InChIKey: ZINRVIQBCHAZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2,4-dibromo-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-amino-2,4-dibromoanthracene-9,10-dione
• Synonyms: 1-Amino-2,4-dibromoanthraquinone; 1-amino-2,4-dibromoanthracene-9,10-dione; 1-氨基-2,4-二溴蒽醌

Database IDs

• CAS Number: 81-49-2
• EC Number: 201-354-0
• MDL Number: MFCD00019155
• PubChem SID: 162107563
• PubChem CID: 6681

CALCULATED PROPERTIES

• Acid pKa: 16.949516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.277282
• LogD (pH = 7.4): 4.277285
• Log P: 4.2772856
• Molar Refractivity: 81.097 cm^3
• Polarizability: 30.191917 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-229°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 40
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Hazard statements: H351
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A

Product Information

• Purity: 97%