6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium methyl sulfate

• ChemBase ID: 104527
• Molecular Formular: C21H22N2O7S
• Molecular Mass: 446.47358
• Monoisotopic Mass: 446.11477205
• SMILES: CCOc1ccc2c(ccc(/C=C/c3cccc(c3)[N+](=O)[O-])[n+]2C)c1.COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].CCOc1ccc2c(c1)ccc([n+]2C)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C20H19N2O3.CH4O4S/c1-3-25-19-11-12-20-16(14-19)8-10-17(21(20)2)9-7-15-5-4-6-18(13-15)22(23)24;1-5-6(2,3)4/h4-14H,3H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: ZXQHSPWBYMLHLB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium methyl sulfate
• IUPAC Traditional name: 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium methyl sulfate(1-); 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium monomethyl sulfate
• Synonyms: 6-Ethoxy-1-methyl-2-(3-nitro-β-styryl)quinolinium methyl sulfate; Pinacryptol yellow; PINACRYPTOL YELLOW; 6-乙氧基-1-甲基-2-(3-硝基-β-苯乙烯基)喹啉硫酸甲酯盐; 频哪隐醇黄

Database IDs

• CAS Number: 25910-85-4
• EC Number: 247-336-6
• MDL Number: MFCD00011967
• Beilstein Number: 3881592
• PubChem SID: 162091900; 24857182; 24887554
• PubChem CID: 6438045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07785673
• LogD (pH = 7.4): 0.07785673
• Log P: 0.07785673
• Molar Refractivity: 100.1779 cm^3
• Polarizability: 38.36563 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-262 °C(lit.)
• Absorption Wavelength: λmax 385 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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 photographic purposes
• Compostion: Dye content, 98%
• Empirical Formula (Hill Notation): C21H22N2O7S

DETAILS

MP Biomedicals - 05216858

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156258

(6-Ethoxy-2-[m-nitrostyryl]-quinolinium methyl sulfate)

Sigma Aldrich - 80540

Packaging
1 g in glass bottle

Sigma Aldrich - 284882

Packaging
5 g in glass bottle