4-[(2-ethoxyphenyl)formamido]butanoic acid

• ChemBase ID: 250530
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(C(=O)NCCCC(=O)O)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)NCCCC(=O)O
• InChI: InChI=1S/C13H17NO4/c1-2-18-11-7-4-3-6-10(11)13(17)14-9-5-8-12(15)16/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,17)(H,15,16)
• InChIKey: DGIWGBMOVKEMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethoxyphenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-[(2-ethoxyphenyl)formamido]butanoic acid
• Synonyms: 4-[(2-ethoxybenzoyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD00436420
• PubChem SID: 164306440
• PubChem CID: 1900629

CALCULATED PROPERTIES

• Acid pKa: 3.7513585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49884397
• LogD (pH = 7.4): -2.0336974
• Log P: 1.2503561
• Molar Refractivity: 66.7839 cm^3
• Polarizability: 25.442669 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%