1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

• ChemBase ID: 288279
• Molecular Formular: C14H8BrNO5S
• Molecular Mass: 382.18602
• Monoisotopic Mass: 380.93065536
• SMILES: Nc1c(cc(Br)c2c1C(=O)c1ccccc1C2=O)S(=O)(=O)O
• Canonical SMILES: Brc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O
• InChI: InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)
• InChIKey: QZZSAWGVHXXMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
• IUPAC Traditional name: 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
• Synonyms: 1-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid; 1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonic acid; 1-Amino-4-bromoanthraquinone-2-sulfonic acid; Bromaminic acid; 溴氨酸

Database IDs

• CAS Number: 116-81-4
• EC Number: 204-159-9
• MDL Number: MFCD00035694
• PubChem SID: 180673810
• PubChem CID: 22628

CALCULATED PROPERTIES

• Acid pKa: -2.7760017
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3130406
• LogD (pH = 7.4): 0.31304067
• Log P: 0.4579636
• Molar Refractivity: 84.0967 cm^3
• Polarizability: 32.02856 Å^3
• Polar Surface Area: 114.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 280°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 90+%; 95+%; 98%