3-amino-3-(naphthalen-2-yl)propanoic acid

• ChemBase ID: 287196
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: O=C(O)CC(N)c1ccc2ccccc2c1
• Canonical SMILES: OC(=O)CC(c1ccc2c(c1)cccc2)N
• InChI: InChI=1S/C13H13NO2/c14-12(8-13(15)16)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,14H2,(H,15,16)
• InChIKey: JASNXOXPNZWQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(naphthalen-2-yl)propanoic acid
• Synonyms: DL-3-Amino-3-(2-naphthyl)propionic acid; DL-3-AMINO-3-(2-NAPHTHYL)-PROPIONIC ACID

Database IDs

• CAS Number: 129042-57-5
• PubChem SID: 180672727
• PubChem CID: 10560626

CALCULATED PROPERTIES

• Acid pKa: 4.181453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41580346
• LogD (pH = 7.4): -0.40079674
• Log P: -0.40013552
• Molar Refractivity: 61.4358 cm^3
• Polarizability: 25.417418 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%