4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid

• ChemBase ID: 798132
• Molecular Formular: C11H11NO4S
• Molecular Mass: 253.27434
• Monoisotopic Mass: 253.04087884
• SMILES: c1(cc2c(cc1)c(cc(c2)S(=O)(=O)O)O)NC
• Canonical SMILES: CNc1ccc2c(c1)cc(cc2O)S(=O)(=O)O
• InChI: InChI=1S/C11H11NO4S/c1-12-8-2-3-10-7(4-8)5-9(6-11(10)13)17(14,15)16/h2-6,12-13H,1H3,(H,14,15,16)
• InChIKey: ZCNCWYFISJTFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid
• IUPAC Traditional name: 4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid
• Synonyms: 4-hydroxy-7-methylamino-2-Naphthalenesulfonic acid

Database IDs

• CAS Number: 22346-43-6

CALCULATED PROPERTIES

• Acid pKa: -1.8554858
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.30642092
• LogD (pH = 7.4): -1.0503849
• Log P: 0.7793621
• Molar Refractivity: 65.3054 cm^3
• Polarizability: 25.997728 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%