disodium 3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 798214
• Molecular Formular: C18H14ClN3Na2O9S2++
• Molecular Mass: 561.881
• Monoisotopic Mass: 560.96553729
• SMILES: [Na+].[Na+].c1(cc2c(c(c1)NC(=O)C)c(c(c(c2)S(=O)(=O)O)N=Nc1c(ccc(c1)Cl)O)O)S(=O)(=O)O
• Canonical SMILES: CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1cc(Cl)ccc1O)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C18H14ClN3O9S2.2Na/c1-8(23)20-13-7-11(32(26,27)28)4-9-5-15(33(29,30)31)17(18(25)16(9)13)22-21-12-6-10(19)2-3-14(12)24;;/h2-7,24-25H,1H3,(H,20,23)(H,26,27,28)(H,29,30,31);;/q;2*+1
• InChIKey: ODFCJMWDVMOXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: disodium 3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonic acid
• Synonyms: 5-(acetylamino)-3-((5-chloro-2-hydroxyphenyl)azo)-4-hydroxy-2,7-Naphthalenedisulfonic acid disodium salt

Database IDs

• CAS Number: 6844-73-1

CALCULATED PROPERTIES

• Acid pKa: -3.0782845
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -1.8173234
• LogD (pH = 7.4): -2.586288
• Log P: -1.346045
• Molar Refractivity: 121.7018 cm^3
• Polarizability: 46.49223 Å^3
• Polar Surface Area: 203.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%