ethyl 3-amino-5-ethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 293732
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: O=C(c1c(N)cc(CC)[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(cc1N)CC
• InChI: InChI=1S/C9H14N2O2/c1-3-6-5-7(10)8(11-6)9(12)13-4-2/h5,11H,3-4,10H2,1-2H3
• InChIKey: YVRLPBNXXIMQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-ethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-ethyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3-amino-5-ethyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 1194374-72-5
• MDL Number: MFCD11111536
• PubChem SID: 180679263
• PubChem CID: 45790124

CALCULATED PROPERTIES

• Acid pKa: 15.581347
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8765737
• LogD (pH = 7.4): 1.8765737
• Log P: 1.8765737
• Molar Refractivity: 51.8423 cm^3
• Polarizability: 19.060743 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%