5-amino-3-[2-(3-chloro-2-hydroxy-5-nitrophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 109387
• Molecular Formular: C16H11ClN4O10S2
• Molecular Mass: 518.86234
• Monoisotopic Mass: 517.96051225
• SMILES: Nc1cc(cc2c1c(O)c(/N=N/c1cc(cc(Cl)c1O)[N+](=O)[O-])c(c2)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Oc1c(Cl)cc(cc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C16H11ClN4O10S2/c17-9-3-7(21(24)25)4-11(15(9)22)19-20-14-12(33(29,30)31)2-6-1-8(32(26,27)28)5-10(18)13(6)16(14)23/h1-5,22-23H,18H2,(H,26,27,28)(H,29,30,31)
• InChIKey: YWVCYGLMOFNBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-[2-(3-chloro-2-hydroxy-5-nitrophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 5-amino-3-[2-(3-chloro-2-hydroxy-5-nitrophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid
• Synonyms: GALLION

Database IDs

• CAS Number: 3769-62-8
• EC Number: 223-205-9
• PubChem SID: 162089228
• PubChem CID: 9575831

CALCULATED PROPERTIES

• Acid pKa: -4.0503097
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): -3.3008149
• LogD (pH = 7.4): -3.8547356
• Log P: 0.30840603
• Molar Refractivity: 118.8639 cm^3
• Polarizability: 44.795174 Å^3
• Polar Surface Area: 245.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210851

MP Biomedicals Rare Chemical collection