[5-(1,3-dioxolan-2-yl)pyridin-3-yl]methanamine

• ChemBase ID: 801716
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: NCc1cncc(c1)C1OCCO1
• Canonical SMILES: NCc1cncc(c1)C1OCCO1
• InChI: InChI=1S/C9H12N2O2/c10-4-7-3-8(6-11-5-7)9-12-1-2-13-9/h3,5-6,9H,1-2,4,10H2
• InChIKey: ANGBAYHSPGQNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1,3-dioxolan-2-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [5-(1,3-dioxolan-2-yl)pyridin-3-yl]methanamine
• Synonyms: [5-(1,3-DIOXOLAN-2-YL)PYRIDIN-3-YL]METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0623872
• LogD (pH = 7.4): -1.8131651
• Log P: -0.13550381
• Molar Refractivity: 47.7537 cm^3
• Polarizability: 18.971014 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%