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

• ChemBase ID: 59526
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=C\C(=O)OC(C)C)(/C)\N
• 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-XQRVVYSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2Z)-3-aminobut-2-enoate
• IUPAC Traditional name: isopropyl (2Z)-3-aminobut-2-enoate
• Synonyms: Isopropyl 3-aminobut-2-enoate; Isopropyl (2Z)-3-aminobut-2-enoate

Database IDs

• CAS Number: 14205-46-0
• MDL Number: MFCD00134272
• PubChem SID: 162064289
• PubChem CID: 11137274

CALCULATED PROPERTIES

• 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
• Acid pKa: 19.936476

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%