3-amino-3-(4-methoxynaphthalen-1-yl)propanoic acid

• ChemBase ID: 11072
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c2c(c(cc1)OC)cccc2)C(CC(=O)O)N
• Canonical SMILES: COc1ccc(c2c1cccc2)C(CC(=O)O)N
• InChI: InChI=1S/C14H15NO3/c1-18-13-7-6-10(12(15)8-14(16)17)9-4-2-3-5-11(9)13/h2-7,12H,8,15H2,1H3,(H,16,17)
• InChIKey: OPRZIKIUFPFNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-methoxynaphthalen-1-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-methoxynaphthalen-1-yl)propanoic acid
• Synonyms: 3-Amino-3-(4-methoxy-1-naphthyl)-propanoic acid; 3-amino-3-(4-methoxynaphthalen-1-yl)propanoic acid

Database IDs

• CAS Number: 499987-13-2
• MDL Number: MFCD02222925
• PubChem SID: 160974379
• PubChem CID: 2946355

CALCULATED PROPERTIES

• Acid pKa: 3.9151337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56612724
• LogD (pH = 7.4): -0.5579637
• Log P: -0.55755806
• Molar Refractivity: 67.899 cm^3
• Polarizability: 27.913717 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds