1-amino-4-bromo-2-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 139069
• Molecular Formular: C15H10BrNO2
• Molecular Mass: 316.1494
• Monoisotopic Mass: 314.98949057
• SMILES: Cc1cc(c2c(c1N)C(=O)c1ccccc1C2=O)Br
• Canonical SMILES: Brc1cc(C)c(c2c1C(=O)c1ccccc1C2=O)N
• InChI: InChI=1S/C15H10BrNO2/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,17H2,1H3
• InChIKey: VIQMJMDPUIBXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-bromo-2-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-amino-4-bromo-2-methylanthracene-9,10-dione
• Synonyms: 1-Amino-4-bromo-2-methylanthraquinone; 1-amino-4-bromo-2-methyl-9,10-dihydroanthracene-9,10-dione; 1-氨基-4-溴-2-甲基蒽醌

Database IDs

• CAS Number: 81-50-5
• EC Number: 201-355-6
• MDL Number: MFCD00001221
• PubChem SID: 24854820; 162233320
• PubChem CID: 66480

CALCULATED PROPERTIES

• Acid pKa: 19.426817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0219345
• LogD (pH = 7.4): 4.021954
• Log P: 4.021954
• Molar Refractivity: 78.5154 cm^3
• Polarizability: 28.965017 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C; 245 °C (dec.)(lit.)
• Hydrophobicity(logP): 3.219

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Grade: technical grade
• Empirical Formula (Hill Notation): C15H10BrNO2

DETAILS

Sigma Aldrich - 246697

Packaging
5 g in glass bottle