3-chloro-2-[3-(1-methoxyethyl)phenyl]pyridine

• ChemBase ID: 370865
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: c1(c2cc(C(OC)C)ccc2)ncccc1Cl
• Canonical SMILES: COC(c1cccc(c1)c1ncccc1Cl)C
• InChI: InChI=1S/C14H14ClNO/c1-10(17-2)11-5-3-6-12(9-11)14-13(15)7-4-8-16-14/h3-10H,1-2H3
• InChIKey: DNFHHJUSCDQOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[3-(1-methoxyethyl)phenyl]pyridine
• IUPAC Traditional name: 3-chloro-2-[3-(1-methoxyethyl)phenyl]pyridine
• Synonyms: 3-chloro-2-[3-(1-methoxyethyl)phenyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6838264
• LogD (pH = 7.4): 3.6850302
• Log P: 3.6850455
• Molar Refractivity: 69.456 cm^3
• Polarizability: 28.495401 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.44
• LOG S: -3.94
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3