ethyl 3-amino-4,4-dicyanobut-3-enoate

• ChemBase ID: 138513
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: CCOC(=O)CC(=C(C#N)C#N)N
• Canonical SMILES: CCOC(=O)CC(=C(C#N)C#N)N
• InChI: InChI=1S/C8H9N3O2/c1-2-13-8(12)3-7(11)6(4-9)5-10/h2-3,11H2,1H3
• InChIKey: PWKXQSSBFGFFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4,4-dicyanobut-3-enoate
• IUPAC Traditional name: ethyl 3-amino-4,4-dicyanobut-3-enoate
• Synonyms: Ethyl 3-amino-4,4-dicyano-3-butenoate; 3-氨基-4,4-二氰基-3-丁烯酸乙酯

Database IDs

• CAS Number: 86165-77-7
• MDL Number: MFCD00013291
• PubChem SID: 162232768
• PubChem CID: 4998528

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72494256
• LogD (pH = 7.4): -0.72494245
• Log P: -0.72494245
• Molar Refractivity: 46.3317 cm^3
• Polarizability: 16.895552 Å^3
• Polar Surface Area: 99.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9N3O2