propyl 3-aminobut-2-enoate

• ChemBase ID: 797732
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=O)(C=C(C)N)OCCC
• Canonical SMILES: CCCOC(=O)C=C(N)C
• InChI: InChI=1S/C7H13NO2/c1-3-4-10-7(9)5-6(2)8/h5H,3-4,8H2,1-2H3
• InChIKey: DIWWDNJUKATEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 3-aminobut-2-enoate
• IUPAC Traditional name: propyl 3-aminobut-2-enoate
• Synonyms: 3-Amino-but-2-enoic acid propyl ester

Database IDs

• CAS Number: 53055-18-8

CALCULATED PROPERTIES

• Acid pKa: 19.936699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63625103
• LogD (pH = 7.4): 0.63625103
• Log P: 0.63625103
• Molar Refractivity: 40.7874 cm^3
• Polarizability: 15.291478 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%