4-(4-acetamidophenoxy)butanoic acid

• ChemBase ID: 51123
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(=O)(Nc1ccc(cc1)OCCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C12H15NO4/c1-9(14)13-10-4-6-11(7-5-10)17-8-2-3-12(15)16/h4-7H,2-3,8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: WJMPFDOUHHAYMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetamidophenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-acetamidophenoxy)butanoic acid
• Synonyms: 4-[4-(Acetylamino)phenoxy]butanoic acid

Database IDs

• CAS Number: 937600-99-2
• MDL Number: MFCD08696414
• PubChem SID: 162055886
• PubChem CID: 10823776

CALCULATED PROPERTIES

• Acid pKa: 4.0112057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.441784
• LogD (pH = 7.4): -2.0956652
• Log P: 1.0569422
• Molar Refractivity: 62.9232 cm^3
• Polarizability: 23.807217 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%