2-ethyl-6-methylpyridin-3-ol hydrochloride

• ChemBase ID: 54804
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1c(nc(c(c1)O)CC)C.Cl
• Canonical SMILES: CCc1nc(C)ccc1O.Cl
• InChI: InChI=1S/C8H11NO.ClH/c1-3-7-8(10)5-4-6(2)9-7;/h4-5,10H,3H2,1-2H3;1H
• InChIKey: KZUIXWYHQJZUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methylpyridin-3-ol hydrochloride
• IUPAC Traditional name: 2-ethyl-6-methylpyridin-3-ol hydrochloride
• Synonyms: 2-Ethyl-6-methyl-3-hydroxypyridine hydrochloride; 2-Ethyl-6-methyl-3-pyridinol hydrochloride

Database IDs

• CAS Number: 13258-59-8
• MDL Number: MFCD00460776
• PubChem SID: 162059567
• PubChem CID: 128852

CALCULATED PROPERTIES

• Acid pKa: 10.04776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4303791
• LogD (pH = 7.4): 1.3637275
• Log P: 1.4152843
• Molar Refractivity: 39.6919 cm^3
• Polarizability: 15.403638 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false