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

• ChemBase ID: 250890
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: c1(c(c(n(c1C)C(C)C)C)C(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)c1c(C(=O)OC)c(n(c1C)C(C)C)C
• InChI: InChI=1S/C13H18ClNO3/c1-7(2)15-8(3)11(10(16)6-14)12(9(15)4)13(17)18-5/h7H,6H2,1-5H3
• InChIKey: JTGWBCIOCWVQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07850226
• PubChem SID: 164306800
• PubChem CID: 7131624

CALCULATED PROPERTIES

• Acid pKa: 14.841432
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5477798
• LogD (pH = 7.4): 2.5477798
• Log P: 2.5477798
• Molar Refractivity: 72.3616 cm^3
• Polarizability: 27.053308 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.303

Product Information

• Purity: 95%