(4-chloro-3-methylpyridin-2-yl)methanol

• ChemBase ID: 164325
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1cnc(c(c1Cl)C)CO
• Canonical SMILES: OCc1nccc(c1C)Cl
• InChI: InChI=1S/C7H8ClNO/c1-5-6(8)2-3-9-7(5)4-10/h2-3,10H,4H2,1H3
• InChIKey: IPJMZFJRPTWZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-methylpyridin-2-yl)methanol
• IUPAC Traditional name: (4-chloro-3-methylpyridin-2-yl)methanol
• Synonyms: 4-Chloro-3-methyl-2-pyridinemethanol; 4-Chloro-2-(hydroxymethyl)-3-methylpyridine

Database IDs

• CAS Number: 59886-85-0
• PubChem SID: 162258460
• PubChem CID: 9817485

CALCULATED PROPERTIES

• Acid pKa: 14.13094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1700989
• LogD (pH = 7.4): 1.1869421
• Log P: 1.1871616
• Molar Refractivity: 40.0408 cm^3
• Polarizability: 15.545215 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Pale Orange Solid

DETAILS

Toronto Research Chemicals - C366625

Intermediate used in the preparation of potential antineoplastic agents

REFERENCES

• Agrawal, K.C., et al.: J. Med. Chem., 19, 1209 (1976).