2-(4-butoxyphenyl)-N-hydroxyacetamide

• ChemBase ID: 130755
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: CCCCOc1ccc(cc1)CC(=O)NO
• Canonical SMILES: CCCCOc1ccc(cc1)CC(=O)NO
• InChI: InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
• InChIKey: MXJWRABVEGLYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butoxyphenyl)-N-hydroxyacetamide
• IUPAC Traditional name: bufexamic acid
• Synonyms: Bufexamac; Bufexamac; 2-(4-Butoxyphenyl)-N-hydroxyacetamide; 对丁氧苯乙酰氧肟酸; 丁苯羟酸

Database IDs

• CAS Number: 2438-72-4
• EC Number: 219-451-1
• MDL Number: MFCD00078936
• PubChem SID: 162225033; 24891534
• PubChem CID: 2466

CALCULATED PROPERTIES

• Acid pKa: 8.859259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9669086
• LogD (pH = 7.4): 1.95234
• Log P: 1.9670975
• Molar Refractivity: 61.2892 cm^3
• Polarizability: 23.884758 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AK8280000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Target: HDAC

Product Information

• Purity: 95+%
• Grade: analytical standard
• Salt Data: Free Base

DETAILS

Sigma Aldrich - B0760

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. B0760.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.