N-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-2-(2-hydroxyphenyl)diazen-1-yl]naphthalene-2-carboxamide

• ChemBase ID: 131607
• Molecular Formular: C25H21N3O3
• Molecular Mass: 411.45254
• Monoisotopic Mass: 411.15829155
• SMILES: Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2c(c1O)/N=N/c1ccccc1O
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2c(c1O)/N=N/c1ccccc1O
• InChI: InChI=1S/C25H21N3O3/c1-15-11-12-20(16(2)13-15)26-25(31)19-14-17-7-3-4-8-18(17)23(24(19)30)28-27-21-9-5-6-10-22(21)29/h3-14,29-30H,1-2H3,(H,26,31)/b28-27+
• InChIKey: JSSROCUNTZVPCI-BYYHNAKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-hydroxy-4-[(E)-2-(2-hydroxyphenyl)diazen-1-yl]naphthalene-2-carboxamide; N-(2,4-dimethylphenyl)-3-hydroxy-4-[2-(2-hydroxyphenyl)diazen-1-yl]naphthalene-2-carboxamide
• IUPAC Traditional name: magon; N-(2,4-dimethylphenyl)-3-hydroxy-4-[2-(2-hydroxyphenyl)diazen-1-yl]naphthalene-2-carboxamide
• Synonyms: Xylidyl blue II; Magon; 3-Hydroxy-4-(2-hydroxyphenylazo)-2-naphthoyl-2,4-dimethylanilide; 3-羟基-4-(2-羟基苯偶氮)-2-萘甲酰基-2,4-二甲基酰替苯胺; 二甲苯胺蓝 II

Database IDs

• CAS Number: 523-67-1
• EC Number: 208-347-1
• MDL Number: MFCD00014309
• Beilstein Number: 3496521
• PubChem SID: 162225885
• PubChem CID: 5484401

CALCULATED PROPERTIES

• Acid pKa: 6.060366
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 6.775843
• LogD (pH = 7.4): 5.6077633
• Log P: 6.8802133
• Molar Refractivity: 126.4049 cm^3
• Polarizability: 46.43836 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for microscopy
• Empirical Formula (Hill Notation): C25H21N3O3

DETAILS

Sigma Aldrich - 63150

Other Notes
Reagent for the spectrophotometric determination of magnesium in blood1