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

• ChemBase ID: 232836
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: c1(c(c(c([nH]1)C)C(=O)OC)C)C(=O)C(Cl)C
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C)C(=O)C(Cl)C
• InChI: InChI=1S/C11H14ClNO3/c1-5-8(11(15)16-4)7(3)13-9(5)10(14)6(2)12/h6,13H,1-4H3
• InChIKey: DBNMDTVKDWABTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04627903
• PubChem SID: 164288746
• PubChem CID: 3737139

CALCULATED PROPERTIES

• Acid pKa: 11.141211
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3533454
• LogD (pH = 7.4): 2.3532772
• Log P: 2.3533463
• Molar Refractivity: 62.5604 cm^3
• Polarizability: 23.476192 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%