ethyl 3-aminopropanoate

• ChemBase ID: 126121
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: O=C(OCC)CCN
• Canonical SMILES: NCCC(=O)OCC
• InChI: InChI=1S/C5H11NO2/c1-2-8-5(7)3-4-6/h2-4,6H2,1H3
• InChIKey: GSQBIOQCECCMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-aminopropanoate
• IUPAC Traditional name: β-alanine ethyl ester
• Synonyms: ethyl 3-aminopropanoate; Ethyl beta-alanate; Ethyl 3-aminopropionate; Beta-Alanine ethyl ester

Database IDs

• MDL Number: MFCD02114093
• PubChem SID: 162220462
• PubChem CID: 419889
• Chemspider ID: 371693
• Wikipedia Title: Beta-Alanine_ethyl_ester

CALCULATED PROPERTIES

• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3710017
• LogD (pH = 7.4): -2.273793
• Log P: -0.4077608
• Molar Refractivity: 30.2205 cm^3
• Polarizability: 12.24825 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.13

Product Information

• Purity: 95%