methyl 4-(2-chloroacetyl)-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 250819
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: c1(c(c(n(c1C)C1CC1)C)C(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)c1c(C(=O)OC)c(n(c1C)C1CC1)C
• InChI: InChI=1S/C13H16ClNO3/c1-7-11(10(16)6-14)12(13(17)18-3)8(2)15(7)9-4-5-9/h9H,4-6H2,1-3H3
• InChIKey: GESLXRGTYPUURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-chloroacetyl)-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-(2-chloroacetyl)-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
• Synonyms: methyl 4-(chloroacetyl)-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD07687998
• PubChem SID: 164306729
• PubChem CID: 7131541

CALCULATED PROPERTIES

• Acid pKa: 14.841037
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2399614
• LogD (pH = 7.4): 2.2399614
• Log P: 2.2399614
• Molar Refractivity: 70.4054 cm^3
• Polarizability: 26.341272 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.819

Product Information

• Purity: 95%