2-chloro-N-{[6-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 253977
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: c1(N2CCOCC2)ncc(CNC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)NCc1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C12H16ClN3O2/c13-7-12(17)15-9-10-1-2-11(14-8-10)16-3-5-18-6-4-16/h1-2,8H,3-7,9H2,(H,15,17)
• InChIKey: UZZTXPVHGVWKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[6-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[6-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• Synonyms: 2-chloro-N-{[6-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

Database IDs

• MDL Number: MFCD11547008
• PubChem SID: 164309887
• PubChem CID: 43244645

CALCULATED PROPERTIES

• Acid pKa: 12.81626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09912622
• LogD (pH = 7.4): 0.7024521
• Log P: 0.7215332
• Molar Refractivity: 70.3881 cm^3
• Polarizability: 26.51511 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.435

Product Information

• Purity: 95%