sodium 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

• ChemBase ID: 145964
• Molecular Formular: C14H7BrNNaO5S
• Molecular Mass: 404.16785
• Monoisotopic Mass: 402.91259961
• SMILES: c1ccc2c(c1)C(=O)c1c(cc(c(c1C2=O)N)S(=O)(=O)[O-])Br.[Na+]
• Canonical SMILES: Brc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H8BrNO5S.Na/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);/q;+1/p-1
• InChIKey: TXMRAEGWZZVGIH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonate
• Synonyms: 1-Amino-4-bromo-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid sodium salt; Bromaminic acid sodium salt

Database IDs

• CAS Number: 6258-06-6
• EC Number: 228-391-5
• MDL Number: MFCD00019160
• PubChem SID: 162240164; 24869107
• PubChem CID: 5076555

CALCULATED PROPERTIES

• Acid pKa: -2.7760017
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3130406
• LogD (pH = 7.4): 0.31304067
• Log P: 0.4579636
• Molar Refractivity: 82.975 cm^3
• Polarizability: 31.93104 Å^3
• Polar Surface Area: 117.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: CB1090000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Empirical Formula (Hill Notation): C14H7BrNNaO5S

DETAILS

Sigma Aldrich - 456063

Packaging
25 g in glass bottle