5-[(2R)-azetidin-2-ylmethoxy]-2-chloropyridine

• ChemBase ID: 129728
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C1CN[C@H]1COc1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)OC[C@H]1CCN1
• InChI: InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
• InChIKey: MKTAGSRKQIGEBH-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R)-azetidin-2-ylmethoxy]-2-chloropyridine
• IUPAC Traditional name: tebanicline
• Synonyms: Tebanicline

Database IDs

• CAS Number: 198283-73-7
• PubChem SID: 162224017
• PubChem CID: 3075702
• Unique Ingredient Identifier: 9KX8NKV538
• Wikipedia Title: Tebanicline

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1983206
• LogD (pH = 7.4): -1.3227819
• Log P: 1.0059224
• Molar Refractivity: 51.5214 cm^3
• Polarizability: 20.20999 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true