(4-methoxy-3,5-dimethylpyridin-2-yl)methanol

• ChemBase ID: 70868
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(c(c(c(cn1)C)OC)C)CO
• Canonical SMILES: COc1c(C)cnc(c1C)CO
• InChI: InChI=1S/C9H13NO2/c1-6-4-10-8(5-11)7(2)9(6)12-3/h4,11H,5H2,1-3H3
• InChIKey: PSEPRWKZZJWRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-3,5-dimethylpyridin-2-yl)methanol
• IUPAC Traditional name: (4-methoxy-3,5-dimethylpyridin-2-yl)methanol
• Synonyms: 3,5-Dimethyl-4-methoxy-2-pyridinemethanol; 4-Methoxy-3,5-dimethyl-2-pyridinemethanol; (4-Methoxy-3,5-diMethylpyridin-2-yl)Methanol; 4-甲氧基-3,5-二甲基-2-羟甲基吡啶

Database IDs

• CAS Number: 86604-78-6
• EC Number: 289-258-5
• MDL Number: MFCD01076195
• PubChem SID: 24874276; 162036576
• PubChem CID: 737823

CALCULATED PROPERTIES

• Acid pKa: 14.197833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30658498
• LogD (pH = 7.4): 0.7558878
• Log P: 0.93886703
• Molar Refractivity: 46.7404 cm^3
• Polarizability: 17.936619 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56.5-60.5 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H13NO2

DETAILS

Sigma Aldrich - 522465

Packaging
5 g in glass bottle