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

• ChemBase ID: 156848
• Molecular Formular: C20H15N4NaO5S
• Molecular Mass: 446.41167
• Monoisotopic Mass: 446.06608488
• SMILES: Cc1c(c(n(n1)c1ccccc1)O)/N=N/c1c2ccccc2c(cc1O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Cc1nn(c(c1/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=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;/h2-11,25-26H,1H3,(H,27,28,29);/q;+1/p-1
• InChIKey: GTVVPWMXPPZOCG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxy-4-[2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: sodium 3-hydroxy-4-[2-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: Mordant Red 7; Eriochrome® Red B

Database IDs

• CAS Number: 3618-63-1
• EC Number: 222-811-0
• MDL Number: MFCD00004080
• Beilstein Number: 6628466
• PubChem SID: 162250985; 24869083
• PubChem CID: 23702481
• Color Index Number: 18760

CALCULATED PROPERTIES

• Acid pKa: -2.4850588
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.3931643
• LogD (pH = 7.4): 0.44602188
• Log P: 1.9501714
• Molar Refractivity: 112.4963 cm^3
• Polarizability: 43.62355 Å^3
• Polar Surface Area: 140.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: for microscopy
• Empirical Formula (Hill Notation): C20H15N4NaO5S

DETAILS

Sigma Aldrich - 45580

Other Notes
Forms fluorescent complexes with some metals1; Extraction and spectrophotometric det. of organic bases2
Legal Information
Eriochrome is a registered trademark of Huntsman International LLC