2-chloro-N-(3-methoxypropyl)propanamide

• ChemBase ID: 253827
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(NCCCOC)C(Cl)C
• Canonical SMILES: COCCCNC(=O)C(Cl)C
• InChI: InChI=1S/C7H14ClNO2/c1-6(8)7(10)9-4-3-5-11-2/h6H,3-5H2,1-2H3,(H,9,10)
• InChIKey: ATUJPTMHHGAKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-methoxypropyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-methoxypropyl)propanamide
• Synonyms: 2-chloro-N-(3-methoxypropyl)propanamide

Database IDs

• MDL Number: MFCD11205017
• PubChem SID: 164309737
• PubChem CID: 43131861

CALCULATED PROPERTIES

• Acid pKa: 13.238363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31248
• LogD (pH = 7.4): 0.31247947
• Log P: 0.31248003
• Molar Refractivity: 44.5186 cm^3
• Polarizability: 17.419437 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%