3-(chloromethyl)-5-(1,3-dioxolan-2-yl)pyridine

• ChemBase ID: 801715
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: n1cc(cc(c1)C1OCCO1)CCl
• Canonical SMILES: ClCc1cncc(c1)C1OCCO1
• InChI: InChI=1S/C9H10ClNO2/c10-4-7-3-8(6-11-5-7)9-12-1-2-13-9/h3,5-6,9H,1-2,4H2
• InChIKey: IWELQJHZIVZYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(1,3-dioxolan-2-yl)pyridine
• IUPAC Traditional name: 3-(chloromethyl)-5-(1,3-dioxolan-2-yl)pyridine
• Synonyms: 3-(CHLOROMETHYL)-5-(1,3-DIOXOLAN-2-YL)PYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3076633
• LogD (pH = 7.4): 1.3257333
• Log P: 1.3259698
• Molar Refractivity: 49.1472 cm^3
• Polarizability: 19.30913 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%