4-[(hydroxyimino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase ID: 157517
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: Cc1c(c(c(cn1)CO)/C=N/O)O
• Canonical SMILES: O/N=C/c1c(CO)cnc(c1O)C
• InChI: InChI=1S/C8H10N2O3/c1-5-8(12)7(3-10-13)6(4-11)2-9-5/h2-3,11-13H,4H2,1H3
• InChIKey: QXKIIRAOFHLZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(hydroxyimino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC Traditional name: 4-[(hydroxyimino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• Synonyms: 3-Hydroxy-5-hydroxymethyl-2-methylpyridine-4-carbaldehyde oxime; Pyridoxal oxime

Database IDs

• MDL Number: MFCD01096428
• PubChem SID: 162251654
• PubChem CID: 5395731

CALCULATED PROPERTIES

• Acid pKa: 8.159208
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5775102
• LogD (pH = 7.4): -0.53295153
• Log P: -0.4619894
• Molar Refractivity: 47.6951 cm^3
• Polarizability: 17.572588 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UV1227100
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: for fluorescence
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C8H10N2O3

DETAILS

Sigma Aldrich - 92426

Application
Fluorescence detection of organophosphorous nerve agents including Sarin, Soman and Tabun.
General description
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