3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methyl-2,1-benzoxazol-1-ium perchlorate

• ChemBase ID: 132848
• Molecular Formular: C18H19ClN2O5
• Molecular Mass: 378.80686
• Monoisotopic Mass: 378.0982494
• SMILES: C[n+]1c2ccccc2c(o1)/C=C/c1ccc(cc1)N(C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CN(c1ccc(cc1)/C=C/c1o[n+](c2c1cccc2)C)C
• InChI: InChI=1S/C18H19N2O.ClHO4/c1-19(2)15-11-8-14(9-12-15)10-13-18-16-6-4-5-7-17(16)20(3)21-18;2-1(3,4)5/h4-13H,1-3H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: FDPJLIFXRNZDJR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methyl-2,1-benzoxazol-1-ium perchlorate
• IUPAC Traditional name: 3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methyl-2,1-benzoxazol-1-ium perchlorate
• Synonyms: 2-[4-(Dimethylamino)styryl]-N-methylbenzoxazolium perchlorate

Database IDs

• CAS Number: 64872-13-5
• PubChem SID: 162227125
• PubChem CID: 12429218

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2037739
• LogD (pH = 7.4): 1.273658
• Log P: 1.2746258
• Molar Refractivity: 110.8933 cm^3
• Polarizability: 33.949284 Å^3
• Polar Surface Area: 20.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

DETAILS

Sigma Aldrich - D1429

Application
DNA, RNA stain with advantageous spectral properties for cytometric applications.