6-chloro-N-(oxan-4-ylmethyl)pyridin-2-amine

• ChemBase ID: 50057
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: n1c(NCC2CCOCC2)cccc1Cl
• Canonical SMILES: Clc1cccc(n1)NCC1CCOCC1
• InChI: InChI=1S/C11H15ClN2O/c12-10-2-1-3-11(14-10)13-8-9-4-6-15-7-5-9/h1-3,9H,4-8H2,(H,13,14)
• InChIKey: ZODBSQFGZYSBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(oxan-4-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 6-chloro-N-(oxan-4-ylmethyl)pyridin-2-amine
• Synonyms: 6-Chloro-N-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13562863
• PubChem SID: 162054820
• PubChem CID: 53410289

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0681186
• LogD (pH = 7.4): 2.068809
• Log P: 2.0688179
• Molar Refractivity: 63.568 cm^3
• Polarizability: 23.524788 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false