1-{[(3-nitrophenyl)methoxy]methyl}pyridin-1-ium chloride

• ChemBase ID: 105962
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: [Cl-].[O-][N+](=O)c1cccc(COC[n+]2ccccc2)c1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)COC[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C13H13N2O3.ClH/c16-15(17)13-6-4-5-12(9-13)10-18-11-14-7-2-1-3-8-14;/h1-9H,10-11H2;1H/q+1;/p-1
• InChIKey: BITDLWAQPKSXTF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3-nitrophenyl)methoxy]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-{[(3-nitrophenyl)methoxy]methyl}pyridin-1-ium chloride
• Synonyms: N-(3-Nitrobenzyloxymethyl)pyridinium chloride; 1-[(m-NITROBENZYLOXY)-METHYL]PYRIDINIUM CHLORIDE; 1-[(3-硝基苄氧基)甲基]吡啶氯

Database IDs

• CAS Number: 3009-13-0
• EC Number: 221-128-5
• MDL Number: MFCD00011989
• PubChem SID: 162092699; 24897660
• PubChem CID: 76370

CALCULATED PROPERTIES

• Acid pKa: 19.082926
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4602122
• LogD (pH = 7.4): -1.4602122
• Log P: -1.4602122
• Molar Refractivity: 67.8468 cm^3
• Polarizability: 25.49138 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98-99% (TLC)
• Linear Formula: C13H13N2O3Cl

DETAILS

MP Biomedicals - 02195347

(NBPC)
Reagent for RNA detection and viral transcription studies.

REFERENCES

• Alwine, J.C., Kemp, D.J. and Stark, G.R., Proc. Natl. Acad. Sci. U.S.A., 74: 5350 (1977).