3-(3-chloro-4-methoxyphenyl)-4-methylpyridine

• ChemBase ID: 399911
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(c2c(ccnc2)C)cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)c1cnccc1C
• InChI: InChI=1S/C13H12ClNO/c1-9-5-6-15-8-11(9)10-3-4-13(16-2)12(14)7-10/h3-8H,1-2H3
• InChIKey: JRIGCMRRAFDZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-methoxyphenyl)-4-methylpyridine
• IUPAC Traditional name: 3-(3-chloro-4-methoxyphenyl)-4-methylpyridine
• Synonyms: 3-(3-chloro-4-methoxyphenyl)-4-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.083402
• LogD (pH = 7.4): 3.3571322
• Log P: 3.3625937
• Molar Refractivity: 65.3465 cm^3
• Polarizability: 26.551815 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.31
• LOG S: -3.73
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2