propan-2-yl (2E)-3-aminobut-2-enoate

• ChemBase ID: 171859
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=C(\N)/C)/C(=O)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/b6-4+
• InChIKey: YCKAGGHNUHZKCL-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2E)-3-aminobut-2-enoate
• IUPAC Traditional name: isopropyl (2E)-3-aminobut-2-enoate
• Synonyms: Isopropyl 3-Amino-2-butenoate; 3-Aminocrotonic Acid Isopropyl Ester; Isopropyl 3-Aminocrotonate

Database IDs

• CAS Number: 14205-46-0
• PubChem SID: 164227769
• PubChem CID: 5778885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49667132
• LogD (pH = 7.4): 0.5298636
• 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

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid

Safety Information

• Storage Condition: -20°C Freezer