4,5-dihydroxy-3-[2-(pyridin-2-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid

• ChemBase ID: 112729
• Molecular Formular: C15H11N3O8S2
• Molecular Mass: 425.39314
• Monoisotopic Mass: 424.99875633
• SMILES: Oc1cc(cc2c1c(O)c(/N=N/c1ccccn1)c(c2)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Oc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccn1)S(=O)(=O)O
• InChI: InChI=1S/C15H11N3O8S2/c19-10-7-9(27(21,22)23)5-8-6-11(28(24,25)26)14(15(20)13(8)10)18-17-12-3-1-2-4-16-12/h1-7,19-20H,(H,21,22,23)(H,24,25,26)
• InChIKey: MJTZJDRAIFALLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-3-[2-(pyridin-2-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 4,5-dihydroxy-3-[2-(pyridin-2-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• Synonyms: 2-(2-PYRIDYLAZO)CHROMOTROPIC ACID SODIUM SALT

Database IDs

• PubChem SID: 162106839
• PubChem CID: 14598145

CALCULATED PROPERTIES

• Acid pKa: -3.0839581
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -2.2564418
• LogD (pH = 7.4): -2.478315
• Log P: -1.9882295
• Molar Refractivity: 100.1906 cm^3
• Polarizability: 38.773514 Å^3
• Polar Surface Area: 186.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05225562

MP Biomedicals Rare Chemical collection