methyl({[6-(oxan-4-yloxy)pyridin-3-yl]methyl})amine

• ChemBase ID: 77446
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: n1c(ccc(c1)CNC)OC1CCOCC1
• Canonical SMILES: CNCc1ccc(nc1)OC1CCOCC1
• InChI: InChI=1S/C12H18N2O2/c1-13-8-10-2-3-12(14-9-10)16-11-4-6-15-7-5-11/h2-3,9,11,13H,4-8H2,1H3
• InChIKey: CWRQCHDTRDIGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[6-(oxan-4-yloxy)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: methyl({[6-(oxan-4-yloxy)pyridin-3-yl]methyl})amine
• Synonyms: N-methyl-[6-(tetrahydropyran-4-yloxy)pyrid-3-yl]methylamine; 5-[(Methylamino)methyl]-2-(tetrahydro-2H-pyran-4-yloxy)pyridine 97%

Database IDs

• CAS Number: 910036-99-6
• MDL Number: MFCD09879908
• PubChem SID: 162042318
• PubChem CID: 24229584

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3961082
• LogD (pH = 7.4): -1.063875
• Log P: 0.7118946
• Molar Refractivity: 62.4013 cm^3
• Polarizability: 24.485447 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180°C/0.8mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%