ethyl (2Z,4E)-5-amino-2-cyano-3-methylpenta-2,4-dienoate

• ChemBase ID: 53809
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=C(\C#N)/C(=O)OCC)(/C=C/N)\C
• Canonical SMILES: CCOC(=O)/C(=C(\C=C\N)/C)/C#N
• InChI: InChI=1S/C9H12N2O2/c1-3-13-9(12)8(6-11)7(2)4-5-10/h4-5H,3,10H2,1-2H3/b5-4+,8-7-
• InChIKey: KLFBNWSMVXMHOS-HTKRNXBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z,4E)-5-amino-2-cyano-3-methylpenta-2,4-dienoate
• IUPAC Traditional name: ethyl (2Z,4E)-5-amino-2-cyano-3-methylpenta-2,4-dienoate
• Synonyms: (2Z,4E)-5-Amino-2-cyano-3-methyl-penta-2,4-dienoic acid ethyl ester

Database IDs

• MDL Number: MFCD18384836
• PubChem SID: 162058572
• PubChem CID: 55269843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33407027
• LogD (pH = 7.4): 0.58147436
• Log P: 0.62382483
• Molar Refractivity: 50.0985 cm^3
• Polarizability: 18.5856 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%