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

• ChemBase ID: 233439
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)CC1OCCC1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CC1CCCO1)C
• InChI: InChI=1S/C13H18ClNO2/c1-9-6-12(13(16)7-14)10(2)15(9)8-11-4-3-5-17-11/h6,11H,3-5,7-8H2,1-2H3
• InChIKey: RONLMOPBVPHVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03961617
• PubChem SID: 164289349
• PubChem CID: 3866016

CALCULATED PROPERTIES

• Acid pKa: 15.357227
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.189509
• LogD (pH = 7.4): 2.189509
• Log P: 2.189509
• Molar Refractivity: 69.4236 cm^3
• Polarizability: 26.239737 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.195

Product Information

• Purity: 95%