3-butoxy-4-methoxybenzamide

• ChemBase ID: 73774
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: NC(=O)c1cc(c(cc1)OC)OCCCC
• Canonical SMILES: COc1ccc(cc1OCCCC)C(=O)N
• InChI: InChI=1S/C12H17NO3/c1-3-4-7-16-11-8-9(12(13)14)5-6-10(11)15-2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14)
• InChIKey: PUTAJFMTWWHQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxy-4-methoxybenzamide
• IUPAC Traditional name: 3-butoxy-4-methoxybenzamide
• Synonyms: 3-Butoxy-4-methoxybenzamide

Database IDs

• MDL Number: MFCD00831076
• PubChem SID: 162038693
• PubChem CID: 2735651

CALCULATED PROPERTIES

• Acid pKa: 14.257014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8324425
• LogD (pH = 7.4): 1.8324426
• Log P: 1.8324426
• Molar Refractivity: 61.9364 cm^3
• Polarizability: 23.72968 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: Irritant