4-[(3-methoxyphenyl)amino]butanoic acid

• ChemBase ID: 276243
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(O)CCCNc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NCCCC(=O)O
• InChI: InChI=1S/C11H15NO3/c1-15-10-5-2-4-9(8-10)12-7-3-6-11(13)14/h2,4-5,8,12H,3,6-7H2,1H3,(H,13,14)
• InChIKey: ZNPBQZZRNKNNSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methoxyphenyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(3-methoxyphenyl)amino]butanoic acid
• Synonyms: 4-[(3-methoxyphenyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD09806780
• PubChem SID: 164332153
• PubChem CID: 18072753

CALCULATED PROPERTIES

• Acid pKa: 4.141869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.006904258
• LogD (pH = 7.4): -1.6851041
• Log P: 0.4514718
• Molar Refractivity: 58.254 cm^3
• Polarizability: 21.878517 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.805

Product Information

• Purity: 95%