8-hydroxy-7-[2-(naphthalen-1-yl)diazen-1-yl]quinoline-5-sulfonic acid

• ChemBase ID: 110885
• Molecular Formular: C19H13N3O4S
• Molecular Mass: 379.38922
• Monoisotopic Mass: 379.06267691
• SMILES: Oc1c(cc(c2cccnc12)S(=O)(=O)O)/N=N/c1c2ccccc2ccc1
• Canonical SMILES: Oc1c(/N=N/c2cccc3c2cccc3)cc(c2c1nccc2)S(=O)(=O)O
• InChI: InChI=1S/C19H13N3O4S/c23-19-16(11-17(27(24,25)26)14-8-4-10-20-18(14)19)22-21-15-9-3-6-12-5-1-2-7-13(12)15/h1-11,23H,(H,24,25,26)
• InChIKey: GTBQEEPPEWJTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-7-[2-(naphthalen-1-yl)diazen-1-yl]quinoline-5-sulfonic acid
• IUPAC Traditional name: 8-hydroxy-7-[2-(naphthalen-1-yl)diazen-1-yl]quinoline-5-sulfonic acid
• Synonyms: NAPHTHYLAZOXINE

Database IDs

• CAS Number: 50539-65-6
• PubChem SID: 162103059
• PubChem CID: 5484370

CALCULATED PROPERTIES

• Acid pKa: -3.9488099
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0270991
• LogD (pH = 7.4): 2.027054
• Log P: 1.8921998
• Molar Refractivity: 103.3519 cm^3
• Polarizability: 40.8701 Å^3
• Polar Surface Area: 112.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216808

MP Biomedicals Rare Chemical collection