4-amino-5-methoxy-2-methylbenzene-1-sulfonic acid

• ChemBase ID: 160104
• Molecular Formular: C8H11NO4S
• Molecular Mass: 217.24224
• Monoisotopic Mass: 217.04087884
• SMILES: c1(c(cc(c(c1)C)S(=O)(=O)O)OC)N
• Canonical SMILES: COc1cc(c(cc1N)C)S(=O)(=O)O
• InChI: InChI=1S/C8H11NO4S/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
• InChIKey: JBAVAJIXZVRJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-methoxy-2-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 4-amino-5-methoxy-2-methylbenzenesulfonic acid
• Synonyms: 2-Methoxy-5-methyl-4-sulfoaniline; 4-Amino-5-methoxy-o-toluenesulfonic Acid; Cresidine-p-sulfonic Acid; 4-Amino-5-methoxy-2-methylbenzenesulfonic Acid

Database IDs

• CAS Number: 6471-78-9
• PubChem SID: 162254239
• PubChem CID: 80961

CALCULATED PROPERTIES

• Acid pKa: -3.158333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.458126
• LogD (pH = 7.4): -1.6914452
• Log P: 0.4590787
• Molar Refractivity: 52.8853 cm^3
• Polarizability: 20.428568 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO (Sparingly); Water (Sparingly)
• Apperance: Light Grey Solid
• Melting Point: >195°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A611970

An intermediate of azo dyes. Mutagenic.

REFERENCES

• Rosenkranz, H,S., et al.: Mutagenesis, 5, 137 (1990)