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

• ChemBase ID: 109533
• Molecular Formular: C14H14N2O6S2
• Molecular Mass: 370.40076
• Monoisotopic Mass: 370.02932818
• SMILES: Nc1ccc(/C=C/c2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N
• InChI: InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)
• InChIKey: REJHVSOVQBJEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid; 5-amino-2-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid
• IUPAC Traditional name: 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid; amsonic acid; 5-amino-2-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid
• Synonyms: AMSONIC ACID TECHNICAL GRADE; Amsonic acid; 4,4′-Diamino-2,2′-stilbenedisulfonic acid; 4,4'-Diaminostilbene-2,2'-disulfonic acid; 2,2'-(1,2-Ethenediyl)bis[5-amino-benzenesulfonic Acid; 4,4'-Diamino-2,2'-stilbenedisulfonic Acid; 2,2'-Disulfo-4,4'-stilbenediamine; Diaminostilbenedisulfonic Acid; DASDA, Amsonic Acid; 4,4'-Diaminostilbene-2,2'-disulfonic Acid, 95+%; 4,4'-DiaMinostilbene-2,2'-disulphonic acid; Amsonate; 水甘草酸; 4,4′-二氨基二苯乙烯-2,2′-二磺酸; 4,4'-二氨基-2,2'-二磺酸-均二苯乙烯

Database IDs

• CAS Number: 81-11-8
• EC Number: 201-325-2
• MDL Number: MFCD00024946
• Beilstein Number: 629516
• Merck Index: 14595
• PubChem SID: 162095226; 24869958
• PubChem CID: 5284378

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: -3.7008362
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.255367
• LogD (pH = 7.4): -3.7273977
• Log P: 0.57328933
• Molar Refractivity: 92.1586 cm^3
• Polarizability: 35.067516 Å^3
• Polar Surface Area: 160.78 Å^2

PROPERTIES

Physical Property

• Solubility: Alkaline Water
• Apperance: Light Yellow Solid
• Melting Point: >300 °C(lit.); >300°C

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: WJ6603000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2583
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2583 8/PG 2

Product Information

• Purity: 85%; 95%; 98%
• Grade: TECHNICAL; technical grade
• Application(s): Antifungal agent; Antiseptic
• Empirical Formula (Hill Notation): C14H14N2O6S2

DETAILS

MP Biomedicals - 05211479

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 462268

Packaging
100 g in glass bottle

REFERENCES

• Barber, H.J. et al. , J. Appl. Chem. , 1954, 4 , 115, (synth)