sodium 3-hydroxy-4-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 110106
• Molecular Formular: C20H15N4NaO5S
• Molecular Mass: 446.41167
• Monoisotopic Mass: 446.06608488
• SMILES: [Na+].CC1=NN(C(=O)C1/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)[O-])c1ccccc1
• Canonical SMILES: CC1=NN(C(=O)C1/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)[O-])c1ccccc1.[Na+]
• InChI: InChI=1S/C20H16N4O5S.Na/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29;/h2-11,18,25H,1H3,(H,27,28,29);/q;+1/p-1
• InChIKey: FPSFKBGHBCHTOE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxy-4-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate; sodium 3-hydroxy-4-[(E)-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: potassium 3-hydroxy-4-[2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate; sodium 3-hydroxy-4-[(E)-2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: ERIOCHROME RED B; sodium 4-((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1h-pyrazol-4-yl)azo)-3-hydroxyNaphthalene-1-sulfonate

Database IDs

• CAS Number: 3618-63-1
• EC Number: 222-811-0
• PubChem SID: 162095929
• PubChem CID: 23664731

CALCULATED PROPERTIES

• Acid pKa: -2.394179
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.096467
• LogD (pH = 7.4): 0.6214657
• Log P: 1.5883026
• Molar Refractivity: 109.0865 cm^3
• Polarizability: 42.774384 Å^3
• Polar Surface Area: 134.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05213770

MP Biomedicals Rare Chemical collection