ammonium 4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

• ChemBase ID: 106192
• Molecular Formular: C14H12N2O7S
• Molecular Mass: 352.31928
• Monoisotopic Mass: 352.03652173
• SMILES: [NH4+].Nc1c(O)c(c(O)c2c1C(=O)c1ccccc1C2=O)S(=O)(=O)[O-]
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2N)O)S(=O)(=O)[O-].[NH4+]
• InChI: InChI=1S/C14H9NO7S.H3N/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);1H3
• InChIKey: OTBMPEMZTDBNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: ammonium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
• Synonyms: Ammonium 4-amino-9,10-dihydro-1,3-dihydroxy-9,10-dioxoanthracene-2-sulphonate; C.I. 60760; 3-Amino-7-dimethylamino-2-methylphenazine ammonium salt; NUCLEAR FAST RED AMMONIUM SALT

Database IDs

• CAS Number: 84100-72-1
• EC Number: 282-151-4
• PubChem SID: 162089014
• PubChem CID: 3019694

CALCULATED PROPERTIES

• Acid pKa: -3.6248846
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.9488209
• LogD (pH = 7.4): 0.88772273
• Log P: 3.0408547
• Molar Refractivity: 79.314 cm^3
• Polarizability: 30.329521 Å^3
• Polar Surface Area: 157.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)