ethyl 3-amino-4-cyano-1-(2-methoxyethyl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 256733
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1(n(cc(c1N)C#N)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1cc(c(c1C(=O)OCC)N)C#N
• InChI: InChI=1S/C11H15N3O3/c1-3-17-11(15)10-9(13)8(6-12)7-14(10)4-5-16-2/h7H,3-5,13H2,1-2H3
• InChIKey: HDXJZTYHPROEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-cyano-1-(2-methoxyethyl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-4-cyano-1-(2-methoxyethyl)pyrrole-2-carboxylate
• Synonyms: ethyl 3-amino-4-cyano-1-(2-methoxyethyl)-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD08444749
• PubChem SID: 164312643
• PubChem CID: 16228187

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1872867
• LogD (pH = 7.4): 1.1872867
• Log P: 1.1872867
• Molar Refractivity: 63.8304 cm^3
• Polarizability: 23.47512 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%