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

• ChemBase ID: 233827
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1(c(c([nH]c1C)C(=O)CCl)C)C(=O)OC
• Canonical SMILES: ClCC(=O)c1[nH]c(c(c1C)C(=O)OC)C
• InChI: InChI=1S/C10H12ClNO3/c1-5-8(10(14)15-3)6(2)12-9(5)7(13)4-11/h12H,4H2,1-3H3
• InChIKey: QMSNZKSVBGIMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01917515
• PubChem SID: 164289737
• PubChem CID: 1536918

CALCULATED PROPERTIES

• Acid pKa: 11.171422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7845813
• LogD (pH = 7.4): 1.7845175
• Log P: 1.784582
• Molar Refractivity: 58.0665 cm^3
• Polarizability: 21.651632 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.859

Product Information

• Purity: 95%