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

• ChemBase ID: 798190
• Molecular Formular: C16H12ClN3Na2O8S2++
• Molecular Mass: 519.84432
• Monoisotopic Mass: 518.9549726
• SMILES: [Na+].[Na+].c1(cc2c(c(c1)N)c(c(c(c2)S(=O)(=O)O)N=Nc1c(ccc(c1)Cl)O)O)S(=O)(=O)O
• Canonical SMILES: Clc1ccc(c(c1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)O.[Na+].[Na+]
• InChI: InChI=1S/C16H12ClN3O8S2.2Na/c17-8-1-2-12(21)11(5-8)19-20-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-10(18)14(7)16(15)22;;/h1-6,21-22H,18H2,(H,23,24,25)(H,26,27,28);;/q;2*+1
• InChIKey: LXMPQKYJNAPKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6222-44-2

CALCULATED PROPERTIES

• Acid pKa: -3.9594595
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -1.8534997
• LogD (pH = 7.4): -2.428424
• Log P: 0.40776992
• Molar Refractivity: 111.5392 cm^3
• Polarizability: 42.714054 Å^3
• Polar Surface Area: 199.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%