methyl 3-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]propanoate

• ChemBase ID: 235575
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: c1(c(n(c(c1)C)CCC(=O)OC)C)C(=O)CCl
• Canonical SMILES: COC(=O)CCn1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C12H16ClNO3/c1-8-6-10(11(15)7-13)9(2)14(8)5-4-12(16)17-3/h6H,4-5,7H2,1-3H3
• InChIKey: WADNAMZKNBQKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]propanoate
• IUPAC Traditional name: methyl 3-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]propanoate
• Synonyms: methyl 3-[3-(chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]propanoate

Database IDs

• MDL Number: MFCD06342735
• PubChem SID: 164291485
• PubChem CID: 2080935

CALCULATED PROPERTIES

• Acid pKa: 15.35869
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6318101
• LogD (pH = 7.4): 1.6318101
• Log P: 1.6318101
• Molar Refractivity: 66.722 cm^3
• Polarizability: 25.320387 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.019

Product Information

• Purity: 95%