3-amino-3-(4-ethylphenyl)propanoic acid

• ChemBase ID: 39682
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(C(=O)O)C(c1ccc(cc1)CC)N
• Canonical SMILES: CCc1ccc(cc1)C(CC(=O)O)N
• InChI: InChI=1S/C11H15NO2/c1-2-8-3-5-9(6-4-8)10(12)7-11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)
• InChIKey: CZOSHSPOVINZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-ethylphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-ethylphenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-ethylphenyl)propanoic acid

Database IDs

• CAS Number: 117391-52-3
• MDL Number: MFCD01990387
• PubChem SID: 161002989
• PubChem CID: 584129

CALCULATED PROPERTIES

• Acid pKa: 4.1918716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44775313
• LogD (pH = 7.4): -0.4320386
• Log P: -0.4315776
• Molar Refractivity: 54.6278 cm^3
• Polarizability: 21.488714 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220 °C; 218-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%