3-{[(2S)-pyrrolidin-2-yl]methoxy}pyridine

• ChemBase ID: 799674
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: n1cc(ccc1)OC[C@H]1NCCC1
• Canonical SMILES: C1CN[C@@H](C1)COc1cccnc1
• InChI: InChI=1S/C10H14N2O/c1-3-9(12-6-1)8-13-10-4-2-5-11-7-10/h2,4-5,7,9,12H,1,3,6,8H2/t9-/m0/s1
• InChIKey: MKTQWLYJCQUWGP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-pyrrolidin-2-yl]methoxy}pyridine
• IUPAC Traditional name: 3-[(2S)-pyrrolidin-2-ylmethoxy]pyridine
• Synonyms: (S)-3-(pyrrolidin-2-ylmethoxy)pyridine

Database IDs

• CAS Number: 161416-57-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5938444
• LogD (pH = 7.4): -2.1407077
• Log P: 0.69906324
• Molar Refractivity: 50.2999 cm^3
• Polarizability: 20.111221 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%