5-amino-2-(4-amino-2-sulfophenyl)benzene-1-sulfonic acid

• ChemBase ID: 288281
• Molecular Formular: C12H12N2O6S2
• Molecular Mass: 344.36348
• Monoisotopic Mass: 344.01367811
• SMILES: O=S(=O)(c1cc(N)ccc1c1ccc(N)cc1S(=O)(=O)O)O
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N
• InChI: InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
• InChIKey: MBJAPGAZEWPEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(4-amino-2-sulfophenyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid
• Synonyms: 4,4'-Diamino-[1,1'-biphenyl]-2,2'-disulfonic acid; 4,4'-Diaminobiphenyl-2,2'-disulfonic acid hydrate; 4,4'-二氨基联苯-2

Database IDs

• CAS Number: 117-61-3
• EC Number: 204-200-0
• MDL Number: MFCD00041885
• PubChem SID: 180673812
• PubChem CID: 8337

CALCULATED PROPERTIES

• Acid pKa: -3.7756708
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.0300636
• LogD (pH = 7.4): -4.4212217
• Log P: -0.119927324
• Molar Refractivity: 81.84 cm^3
• Polarizability: 32.807003 Å^3
• Polar Surface Area: 160.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• RTECS: DV5230000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 95+%; cont. up to 30% water