7-hydroxy-8-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalene-1,3-disulfonic acid

• ChemBase ID: 107889
• Molecular Formular: C22H16N4O7S2
• Molecular Mass: 512.51504
• Monoisotopic Mass: 512.04604087
• SMILES: Oc1ccc2cc(cc(c2c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C22H16N4O7S2/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15/h1-13,27H,(H,28,29,30)(H,31,32,33)
• InChIKey: PIEQFSVTZMAUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-8-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalene-1,3-disulfonic acid
• IUPAC Traditional name: 7-hydroxy-8-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalene-1,3-disulfonic acid
• Synonyms: BRILLIANT CROCEINE 3BA

Database IDs

• CAS Number: 5413-75-2
• EC Number: 226-502-1
• PubChem SID: 162090124
• PubChem CID: 5892206

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0799669
• LogD (pH = 7.4): 1.0799035
• Log P: 1.8745948
• Molar Refractivity: 134.3721 cm^3
• Polarizability: 50.149742 Å^3
• Polar Surface Area: 178.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: -3.028069
• H Acceptors: 11
• H Donor: 3

DETAILS

MP Biomedicals - 05205340

MP Biomedicals Rare Chemical collection