3-[4-(methylamino)phenyl]propanoic acid

• ChemBase ID: 801395
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(CCc1ccc(cc1)NC)O
• Canonical SMILES: CNc1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C10H13NO2/c1-11-9-5-2-8(3-6-9)4-7-10(12)13/h2-3,5-6,11H,4,7H2,1H3,(H,12,13)
• InChIKey: VOYFJIDLINJHIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methylamino)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(methylamino)phenyl]propanoic acid
• Synonyms: 3-[4-(METHYLAMINO)PHENYL]PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7873046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49379158
• LogD (pH = 7.4): -0.9565641
• Log P: 0.6102727
• Molar Refractivity: 52.1604 cm^3
• Polarizability: 19.34374 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%