azetidin-3-yl pyridine-4-carboxylate

• ChemBase ID: 45575
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C(=O)(OC1CNC1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)OC1CNC1
• InChI: InChI=1S/C9H10N2O2/c12-9(13-8-5-11-6-8)7-1-3-10-4-2-7/h1-4,8,11H,5-6H2
• InChIKey: NIIFNRIHAPJAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-yl pyridine-4-carboxylate
• IUPAC Traditional name: azetidin-3-yl pyridine-4-carboxylate
• Synonyms: 3-Azetidinyl isonicotinate

Database IDs

• MDL Number: MFCD13559642
• PubChem SID: 162050338
• PubChem CID: 53409714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4324682
• LogD (pH = 7.4): -0.72297335
• Log P: 0.28288907
• Molar Refractivity: 46.352 cm^3
• Polarizability: 18.34531 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false