3-amino-2-[(4-ethylphenyl)methyl]propanoic acid

• ChemBase ID: 809787
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(C(Cc1ccc(cc1)CC)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(cc1)CC
• InChI: InChI=1S/C12H17NO2/c1-2-9-3-5-10(6-4-9)7-11(8-13)12(14)15/h3-6,11H,2,7-8,13H2,1H3,(H,14,15)
• InChIKey: CXWJUDRNVKQFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(4-ethylphenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(4-ethylphenyl)methyl]propanoic acid
• Synonyms: 2-AMINOMETHYL-3-(4-ETHYL-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 910443-78-6

CALCULATED PROPERTIES

• Acid pKa: 4.2330575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11242209
• LogD (pH = 7.4): -0.094467536
• Log P: -0.09440522
• Molar Refractivity: 59.6155 cm^3
• Polarizability: 23.333317 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%