3-amino-3-(naphthalen-1-yl)propanoic acid

• ChemBase ID: 42662
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: C(C(c1c2c(ccc1)cccc2)N)C(=O)O
• Canonical SMILES: OC(=O)CC(c1cccc2c1cccc2)N
• InChI: InChI=1S/C13H13NO2/c14-12(8-13(15)16)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8,14H2,(H,15,16)
• InChIKey: BIOQBKBTOAMMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(naphthalen-1-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(naphthalen-1-yl)propanoic acid
• Synonyms: 3-Amino-3-(1-naphthyl)propanoic acid; 3-amino-3-(naphthalen-1-yl)propanoic acid

Database IDs

• CAS Number: 100393-41-7
• MDL Number: MFCD00269725
• PubChem SID: 162047425
• PubChem CID: 2764540

CALCULATED PROPERTIES

• Acid pKa: 4.1925483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41636732
• LogD (pH = 7.4): -0.4003113
• Log P: -0.40004343
• Molar Refractivity: 61.4358 cm^3
• Polarizability: 25.418276 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219 °C; 217-219°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%