2-(hydroxymethyl)-6-methylpyridin-3-ol

• ChemBase ID: 58921
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1c(nc(c(c1)O)CO)C
• Canonical SMILES: OCc1nc(C)ccc1O
• InChI: InChI=1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3
• InChIKey: PAGTXDLKXRBHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-methylpyridin-3-ol
• IUPAC Traditional name: 2-(hydroxymethyl)-6-methylpyridin-3-ol
• Synonyms: 2-(Hydroxymethyl)-6-methylpyridin-3-ol; 3-Hydroxy-6-methyl-2-pyridinemethanol; 2,6-Lutidine-α2,3-diol; 3-羟基-6-甲基-2-吡啶甲醇; 2,6-二甲基吡啶-2,3-二醇

Database IDs

• CAS Number: 42097-42-7
• EC Number: 255-657-8
• MDL Number: MFCD00006350
• PubChem SID: 162063684; 24848652
• PubChem CID: 135128

CALCULATED PROPERTIES

• Acid pKa: 9.529852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36706653
• LogD (pH = 7.4): -0.11076205
• Log P: -0.10249964
• Molar Refractivity: 36.7672 cm^3
• Polarizability: 14.270826 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C; 157-159 °C(lit.)
• Hydrophobicity(logP): 0.343

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C7H9NO2

DETAILS

Sigma Aldrich - 144428

Packaging
1, 10 g in glass bottle