methyl 4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]butanoate

• ChemBase ID: 234637
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: c1(c(n(c(c1)C)CCCC(=O)OC)C)C(=O)CCl
• Canonical SMILES: COC(=O)CCCn1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C13H18ClNO3/c1-9-7-11(12(16)8-14)10(2)15(9)6-4-5-13(17)18-3/h7H,4-6,8H2,1-3H3
• InChIKey: IADBMDXLISXLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]butanoate
• IUPAC Traditional name: methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate
• Synonyms: methyl 4-[3-(chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]butanoate

Database IDs

• MDL Number: MFCD06335198
• PubChem SID: 164290547
• PubChem CID: 2115242

CALCULATED PROPERTIES

• Acid pKa: 15.359035
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9204713
• LogD (pH = 7.4): 1.9204713
• Log P: 1.9204713
• Molar Refractivity: 71.477 cm^3
• Polarizability: 27.149313 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%