sodium 5-[(2-aminoethyl)amino]naphthalene-1-sulfonic acid

• ChemBase ID: 798422
• Molecular Formular: C12H14N2NaO3S+
• Molecular Mass: 289.30593
• Monoisotopic Mass: 289.0622826
• SMILES: [Na+].c1cc2c(c(c1)NCCN)cccc2S(=O)(=O)O
• Canonical SMILES: NCCNc1cccc2c1cccc2S(=O)(=O)O.[Na+]
• InChI: InChI=1S/C12H14N2O3S.Na/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17;/h1-6,14H,7-8,13H2,(H,15,16,17);/q;+1
• InChIKey: HGWRACRQRUQQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-[(2-aminoethyl)amino]naphthalene-1-sulfonic acid
• IUPAC Traditional name: sodium edans
• Synonyms: 5-(2-aminoethylamino)-1-Naphthalenesulfonic acid sodium salt

Database IDs

• CAS Number: 100900-07-0

CALCULATED PROPERTIES

• Acid pKa: -1.592021
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19035502
• LogD (pH = 7.4): -0.19260974
• Log P: -0.19026396
• Molar Refractivity: 71.2743 cm^3
• Polarizability: 28.750511 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%