4-[(6-chloropyridin-3-yl)methyl]morpholine

• ChemBase ID: 37146
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: n1c(Cl)ccc(CN2CCOCC2)c1
• Canonical SMILES: Clc1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C10H13ClN2O/c11-10-2-1-9(7-12-10)8-13-3-5-14-6-4-13/h1-2,7H,3-6,8H2
• InChIKey: SGGCJTJHZSXKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloropyridin-3-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(6-chloropyridin-3-yl)methyl]morpholine
• Synonyms: 4-[(6-Chloropyridin-3-yl)methyl]morpholine; 4-((6-chloropyridin-3-yl)methyl)morpholine; 4-[(6-chloro-3-pyridinyl)methyl]morpholine

Database IDs

• CAS Number: 311774-34-2
• MDL Number: MFCD00684829
• PubChem SID: 161000453
• PubChem CID: 3614045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0355057
• LogD (pH = 7.4): 1.2980673
• Log P: 1.3026916
• Molar Refractivity: 57.3844 cm^3
• Polarizability: 22.061195 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.189

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%