methyl 4-acetyl-5-amino-1H-pyrrole-2-carboxylate

• ChemBase ID: 238057
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c([nH]c(c1)C(=O)OC)N)C(=O)C
• Canonical SMILES: COC(=O)c1cc(c([nH]1)N)C(=O)C
• InChI: InChI=1S/C8H10N2O3/c1-4(11)5-3-6(8(12)13-2)10-7(5)9/h3,10H,9H2,1-2H3
• InChIKey: GOYQEWBTMKRFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetyl-5-amino-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-acetyl-5-amino-1H-pyrrole-2-carboxylate
• Synonyms: methyl 4-acetyl-5-amino-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD20727403
• PubChem SID: 164293967
• PubChem CID: 67056827

CALCULATED PROPERTIES

• Acid pKa: 9.893128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44460502
• LogD (pH = 7.4): 0.4433985
• Log P: 0.44462058
• Molar Refractivity: 47.0761 cm^3
• Polarizability: 17.418322 Å^3
• Polar Surface Area: 85.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.455

Product Information

• Purity: 95%