2-chloro-1-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 231354
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1(c(n(c(c1)C)C(COC)C)C)C(=O)CCl
• Canonical SMILES: COCC(n1c(C)cc(c1C)C(=O)CCl)C
• InChI: InChI=1S/C12H18ClNO2/c1-8-5-11(12(15)6-13)10(3)14(8)9(2)7-16-4/h5,9H,6-7H2,1-4H3
• InChIKey: XGSDKZPTNPJMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
• Synonyms: 2-Chloro-1-[1-(2-methoxy-1-methyl-ethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone

Database IDs

• MDL Number: MFCD03968065
• PubChem SID: 164287264
• PubChem CID: 3614231

CALCULATED PROPERTIES

• Acid pKa: 15.354734
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1405194
• LogD (pH = 7.4): 2.1405194
• Log P: 2.1405194
• Molar Refractivity: 66.6312 cm^3
• Polarizability: 25.123632 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%