5-[hydroxy(2H2)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase ID: 135776
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: C(c1cnc(c(c1CO)O)C)O
• Canonical SMILES: OCc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
• InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[hydroxy(^2H₂)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC Traditional name: 5-[hydroxy(^2H₂)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
• Synonyms: 3-Hydroxy-4-(hydroxymethyl)-5-(hydroxymethyl-d2)-2-methylpyridine; 3-羟基-4-(羟甲基)-5-(羟甲基-d2)-2-甲基吡啶

Database IDs

• CAS Number: 5027-84-9
• MDL Number: MFCD08705255
• PubChem SID: 162230048
• PubChem CID: 15556370

CALCULATED PROPERTIES

• Acid pKa: 9.39743
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2796693
• LogD (pH = 7.4): -0.96294767
• Log P: -0.9513213
• Molar Refractivity: 44.1053 cm^3
• Polarizability: 16.758154 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-151 °C(lit.)
• Mass Shift: M+2

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

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 171.18 by atom % calculation
• Empirical Formula (Hill Notation): C8H9D2NO3

DETAILS

Sigma Aldrich - 572829

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.