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

• ChemBase ID: 234153
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1(c(n(c(c1)C)CCCOC)C)C(=O)CCl
• Canonical SMILES: COCCCn1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C12H18ClNO2/c1-9-7-11(12(15)8-13)10(2)14(9)5-4-6-16-3/h7H,4-6,8H2,1-3H3
• InChIKey: DBKCEMSBVAHIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263786
• PubChem SID: 164290063
• PubChem CID: 3744289

CALCULATED PROPERTIES

• Acid pKa: 15.358991
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7839042
• LogD (pH = 7.4): 1.7839042
• Log P: 1.7839042
• Molar Refractivity: 67.0778 cm^3
• Polarizability: 25.124018 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.03

Product Information

• Purity: 95%