4-hydroxy-7-{[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]amino}naphthalene-2-sulfonic acid

• ChemBase ID: 70544
• Molecular Formular: C21H16N2O9S2
• Molecular Mass: 504.48974
• Monoisotopic Mass: 504.0297221
• SMILES: C(=O)(Nc1ccc2c(cc(cc2c1)S(=O)(=O)O)O)Nc1ccc2c(cc(cc2c1)S(=O)(=O)O)O
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O
• InChI: InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
• InChIKey: PCGISRHGYLRXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-{[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]amino}naphthalene-2-sulfonic acid
• IUPAC Traditional name: 4-hydroxy-7-{[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]amino}naphthalene-2-sulfonic acid
• Synonyms: 7,7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid)

Database IDs

• CAS Number: 134-47-4
• MDL Number: MFCD00035715
• PubChem SID: 162036259
• PubChem CID: 67254

CALCULATED PROPERTIES

• Acid pKa: -2.401805
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -1.9011505
• LogD (pH = 7.4): -1.9506168
• Log P: 2.8522913
• Molar Refractivity: 124.16 cm^3
• Polarizability: 49.52634 Å^3
• Polar Surface Area: 190.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%