propan-2-yl 3-aminobut-2-enoate

• ChemBase ID: 798027
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=O)(C=C(C)N)OC(C)C
• Canonical SMILES: CC(OC(=O)C=C(N)C)C
• InChI: InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3
• InChIKey: YCKAGGHNUHZKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14205-46-0

CALCULATED PROPERTIES

• Acid pKa: 19.936476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53030366
• LogD (pH = 7.4): 0.53030366
• Log P: 0.53030366
• Molar Refractivity: 40.6822 cm^3
• Polarizability: 15.291478 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%