2-(chloromethyl)-3,5-dimethylpyridin-4-ol

• ChemBase ID: 164401
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1(cnc(c(c1O)C)CCl)C
• Canonical SMILES: ClCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C8H10ClNO/c1-5-4-10-7(3-9)6(2)8(5)11/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: ZYOPGXVIDGBHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3,5-dimethylpyridin-4-ol
• IUPAC Traditional name: 2-(chloromethyl)-3,5-dimethylpyridin-4-ol
• Synonyms: 2-(Chloromethyl)-3,5-dimethyl-4-pyridinol; 2-Chloromethyl-3,5-dimethylpyridin-4-ol

Database IDs

• CAS Number: 220771-03-9
• PubChem SID: 162258536
• PubChem CID: 21882860

CALCULATED PROPERTIES

• Acid pKa: 10.7922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1445303
• LogD (pH = 7.4): 2.147353
• Log P: 2.147565
• Molar Refractivity: 45.3091 cm^3
• Polarizability: 17.241184 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White SOlid
• Melting Point: 154-159°C

Safety Information

• Storage Condition: Refrigerator