methyl 4-(2-chloroacetamido)-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 254507
• Molecular Formular: C9H11ClN2O3
• Molecular Mass: 230.64824
• Monoisotopic Mass: 230.0458199
• SMILES: c1(n(cc(c1)NC(=O)CCl)C)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1cc(n(c1)C)C(=O)OC
• InChI: InChI=1S/C9H11ClN2O3/c1-12-5-6(11-8(13)4-10)3-7(12)9(14)15-2/h3,5H,4H2,1-2H3,(H,11,13)
• InChIKey: CGECWRWJSDFYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-chloroacetamido)-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-(2-chloroacetamido)-1-methylpyrrole-2-carboxylate
• Synonyms: methyl 4-[(chloroacetyl)amino]-1-methyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD09863282
• PubChem SID: 164310417
• PubChem CID: 25524421

CALCULATED PROPERTIES

• Acid pKa: 12.326965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9753382
• LogD (pH = 7.4): 0.9753334
• Log P: 0.9753383
• Molar Refractivity: 57.2325 cm^3
• Polarizability: 21.069725 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.411

Product Information

• Purity: 95%