ethyl 3-amino-1-benzyl-4-cyano-1H-pyrrole-2-carboxylate

• ChemBase ID: 254534
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c1(n(cc(c1N)C#N)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n(Cc2ccccc2)cc(c1N)C#N
• InChI: InChI=1S/C15H15N3O2/c1-2-20-15(19)14-13(17)12(8-16)10-18(14)9-11-6-4-3-5-7-11/h3-7,10H,2,9,17H2,1H3
• InChIKey: CTFXLMKFSORQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1-benzyl-4-cyano-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
• Synonyms: ethyl 3-amino-1-benzyl-4-cyano-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD08444800
• PubChem SID: 164310444
• PubChem CID: 16228237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9587355
• LogD (pH = 7.4): 2.9587355
• Log P: 2.9587355
• Molar Refractivity: 77.3995 cm^3
• Polarizability: 28.63236 Å^3
• Polar Surface Area: 81.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.331

Product Information

• Purity: 95%