ethyl 2-amino-1-cyano-5,6,7,8-tetrahydroindolizine-3-carboxylate

• ChemBase ID: 813494
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: C1CCn2c(c(c(c2C1)C#N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)c(c2n1CCCC2)C#N
• InChI: InChI=1S/C12H15N3O2/c1-2-17-12(16)11-10(14)8(7-13)9-5-3-4-6-15(9)11/h2-6,14H2,1H3
• InChIKey: BLIODJPMVYMPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1-cyano-5,6,7,8-tetrahydroindolizine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1-cyano-5,6,7,8-tetrahydroindolizine-3-carboxylate
• Synonyms: ETHYL 2-AMINO-1-CYANO-5,6,7,8-TETRAHYDROINDOLIZINE-3-CARBOXYLATE

Database IDs

• CAS Number: 132994-04-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9273818
• LogD (pH = 7.4): 1.9273818
• Log P: 1.9273818
• Molar Refractivity: 65.33 cm^3
• Polarizability: 23.785873 Å^3
• Polar Surface Area: 81.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%