3-amino-2-[(naphthalen-2-yl)methyl]propanoic acid

• ChemBase ID: 810095
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: C(=O)(C(Cc1ccc2c(cccc2)c1)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H15NO2/c15-9-13(14(16)17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9,15H2,(H,16,17)
• InChIKey: VGGPAIUIZHYAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(naphthalen-2-yl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-(naphthalen-2-ylmethyl)propanoic acid
• Synonyms: 2-AMINOMETHYL-3-NAPHTHALEN-2-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.2111306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08004079
• LogD (pH = 7.4): -0.06297841
• Log P: -0.06289787
• Molar Refractivity: 66.4235 cm^3
• Polarizability: 27.266403 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%