(2,6-dimethoxypyridin-3-yl)methanol

• ChemBase ID: 140397
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: COc1ccc(c(n1)OC)CO
• Canonical SMILES: COc1nc(OC)ccc1CO
• InChI: InChI=1S/C8H11NO3/c1-11-7-4-3-6(5-10)8(9-7)12-2/h3-4,10H,5H2,1-2H3
• InChIKey: XACFTRAAEZWJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dimethoxypyridin-3-yl)methanol
• IUPAC Traditional name: (2,6-dimethoxypyridin-3-yl)methanol
• Synonyms: 2,6-Dimethoxypyridine-3-methanol; 2,6-二甲氧基吡啶-3-甲醇

Database IDs

• CAS Number: 562840-47-5
• MDL Number: MFCD08276849
• PubChem SID: 162234641; 24884655
• PubChem CID: 16218151

CALCULATED PROPERTIES

• Acid pKa: 14.388879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86177146
• LogD (pH = 7.4): 0.8617958
• Log P: 0.86179614
• Molar Refractivity: 44.2704 cm^3
• Polarizability: 16.96365 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H11NO3

DETAILS

Sigma Aldrich - 663735

Packaging
1, 5 g in glass bottle