2-(4-butanamidophenyl)acetic acid

• ChemBase ID: 28285
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(Nc1ccc(CC(=O)O)cc1)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C12H15NO3/c1-2-3-11(14)13-10-6-4-9(5-7-10)8-12(15)16/h4-7H,2-3,8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: QGKAUPFJFHCVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butanamidophenyl)acetic acid
• IUPAC Traditional name: (4-butanamidophenyl)acetic acid
• Synonyms: [4-(Butyrylamino)phenyl]acetic acid

Database IDs

• CAS Number: 89625-67-2
• MDL Number: MFCD08593345
• PubChem SID: 160991592
• PubChem CID: 13267762

CALCULATED PROPERTIES

• Acid pKa: 4.0090585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4930223
• LogD (pH = 7.4): -1.1600422
• Log P: 1.993809
• Molar Refractivity: 61.4565 cm^3
• Polarizability: 23.095695 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false