3-chloro-N-(naphthalen-1-yl)propanamide

• ChemBase ID: 252725
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(NC(=O)CCCl)c2c(ccc1)cccc2
• Canonical SMILES: ClCCC(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C13H12ClNO/c14-9-8-13(16)15-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,15,16)
• InChIKey: ISEAPHXDUWABSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(naphthalen-1-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(naphthalen-1-yl)propanamide
• Synonyms: 3-chloro-N-1-naphthylpropanamide

Database IDs

• CAS Number: 22302-59-6
• MDL Number: MFCD02812237
• PubChem SID: 164308635
• PubChem CID: 532063

CALCULATED PROPERTIES

• Acid pKa: 13.420155
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9747894
• LogD (pH = 7.4): 2.9747891
• Log P: 2.9747894
• Molar Refractivity: 66.8238 cm^3
• Polarizability: 26.376286 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.927

Product Information

• Purity: 95%