2-(chloromethyl)-4-(1,3-dioxolan-2-yl)pyridine

• ChemBase ID: 801706
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: n1c(cc(cc1)C1OCCO1)CCl
• Canonical SMILES: ClCc1nccc(c1)C1OCCO1
• InChI: InChI=1S/C9H10ClNO2/c10-6-8-5-7(1-2-11-8)9-12-3-4-13-9/h1-2,5,9H,3-4,6H2
• InChIKey: DRHFLBBOKMCBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(1,3-dioxolan-2-yl)pyridine
• IUPAC Traditional name: 2-(chloromethyl)-4-(1,3-dioxolan-2-yl)pyridine
• Synonyms: 2-(CHLOROMETHYL)-4-(1,3-DIOXOLAN-2-YL)PYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3958161
• LogD (pH = 7.4): 1.4072933
• Log P: 1.4074417
• Molar Refractivity: 48.625 cm^3
• Polarizability: 19.309872 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%