3-amino-2-[(naphthalen-1-yl)methyl]propanoic acid

• ChemBase ID: 813251
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: C(=O)(C(Cc1c2ccccc2ccc1)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C14H15NO2/c15-9-12(14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12H,8-9,15H2,(H,16,17)
• InChIKey: KJCNFUSUQWTOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(naphthalen-1-yl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-(naphthalen-1-ylmethyl)propanoic acid
• Synonyms: 2-AMINOMETHYL-3-NAPHTHALEN-1-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.215956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08023404
• LogD (pH = 7.4): -0.062978946
• Log P: -0.062902324
• Molar Refractivity: 66.4235 cm^3
• Polarizability: 27.266819 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%