4-butoxy-N-hydroxy-3-methoxybenzamide

• ChemBase ID: 231977
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C(=O)(c1cc(c(cc1)OCCCC)OC)NO
• Canonical SMILES: CCCCOc1ccc(cc1OC)C(=O)NO
• InChI: InChI=1S/C12H17NO4/c1-3-4-7-17-10-6-5-9(12(14)13-15)8-11(10)16-2/h5-6,8,15H,3-4,7H2,1-2H3,(H,13,14)
• InChIKey: UTOLMUUYIQFHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-N-hydroxy-3-methoxybenzamide
• IUPAC Traditional name: 4-butoxy-N-hydroxy-3-methoxybenzamide
• Synonyms: 4-Butoxy-N-hydroxy-3-methoxy-benzamide

Database IDs

• MDL Number: MFCD03985236
• PubChem SID: 164287887
• PubChem CID: 3392225

CALCULATED PROPERTIES

• Acid pKa: 9.797214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.829239
• LogD (pH = 7.4): 1.8275322
• Log P: 1.8292608
• Molar Refractivity: 63.701 cm^3
• Polarizability: 24.377647 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%