3-[(1-phenylethyl)amino]propanoic acid

• ChemBase ID: 280014
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(CCNC(c1ccccc1)C)O
• Canonical SMILES: CC(c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C11H15NO2/c1-9(12-8-7-11(13)14)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14)
• InChIKey: QYOGWZCNJDREPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-phenylethyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(1-phenylethyl)amino]propanoic acid
• Synonyms: 3-[(1-phenylethyl)amino]propanoic acid; N-(1-phenylethyl)-beta-alanine

Database IDs

• CAS Number: 95350-05-3
• MDL Number: MFCD00509401
• PubChem SID: 180665545
• PubChem CID: 2826777

CALCULATED PROPERTIES

• Acid pKa: 3.915034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.816947
• LogD (pH = 7.4): -0.80939
• Log P: -0.808615
• Molar Refractivity: 54.5088 cm^3
• Polarizability: 21.567133 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.621

Product Information

• Purity: 95%