disodium 3-hydroxy-4-[2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 111036
• Molecular Formular: C19H16N2Na2O7S2
• Molecular Mass: 494.44908
• Monoisotopic Mass: 494.01943142
• SMILES: [Na+].[Na+].Cc1cc(C)c(C)cc1/N=N/c1c(O)c(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1cc(C)c(cc1/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C19H18N2O7S2.2Na/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
• InChIKey: SWPPXVFKWWEYSV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-hydroxy-4-[2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 3-hydroxy-4-[2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate; dipotassium 3-hydroxy-4-[2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: Disodium 3-hydroxy-4-[(2,4,5-trimethylphenyl)azo]-2,7-naphthalenedisulfonate; Ponceau 3R; PONCEAU 3R; 3-羟基-4-[(2,4,5-三甲苯基)偶氮]-2,7-萘二磺酸二钠; 丽春红 3R

Database IDs

• CAS Number: 3564-09-8
• EC Number: 222-638-0
• MDL Number: MFCD00036432
• Beilstein Number: 4121347
• PubChem SID: 162103041
• PubChem CID: 5359885
• Color Index Number: 16155

CALCULATED PROPERTIES

• Acid pKa: -2.9333882
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.8643192
• LogD (pH = 7.4): 0.8625442
• Log P: 1.7300545
• Molar Refractivity: 112.9333 cm^3
• Polarizability: 44.016796 Å^3
• Polar Surface Area: 159.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QJ6650000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-40
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C19H16N2Na2O7S2

DETAILS

MP Biomedicals - 05217522

MP Biomedicals Rare Chemical collection