3-[(3-methoxyphenyl)formamido]propanoic acid

• ChemBase ID: 72235
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(c1cc(OC)ccc1)NCCC(=O)O
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)O
• InChI: InChI=1S/C11H13NO4/c1-16-9-4-2-3-8(7-9)11(15)12-6-5-10(13)14/h2-4,7H,5-6H2,1H3,(H,12,15)(H,13,14)
• InChIKey: JULSWNVRXGISOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(3-methoxyphenyl)formamido]propanoic acid
• Synonyms: N-(3-Methoxybenzoyl)-beta-alanine; 3-[(3-methoxybenzoyl)amino]propanoic acid

Database IDs

• CAS Number: 914773-50-5
• MDL Number: MFCD08444965
• PubChem SID: 162037334
• PubChem CID: 11983482

CALCULATED PROPERTIES

• Acid pKa: 3.669554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2233422
• LogD (pH = 7.4): -2.712602
• Log P: 0.60488695
• Molar Refractivity: 57.2803 cm^3
• Polarizability: 21.78315 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.923

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%