2-amino-4-(naphthalen-1-yl)butanoic acid

• ChemBase ID: 809749
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: C(=O)(C(CCc1c2ccccc2ccc1)N)O
• Canonical SMILES: OC(=O)C(CCc1cccc2c1cccc2)N
• InChI: InChI=1S/C14H15NO2/c15-13(14(16)17)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13H,8-9,15H2,(H,16,17)
• InChIKey: OESPMGURVQOYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(naphthalen-1-yl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(naphthalen-1-yl)butanoic acid
• Synonyms: 2-AMINO-4-NAPHTHALEN-1-YL-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.6662383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24955231
• LogD (pH = 7.4): 0.24698664
• Log P: 0.2498282
• Molar Refractivity: 66.1675 cm^3
• Polarizability: 27.266905 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%