2-chloro-N-{[(furan-2-ylmethyl)carbamoyl]methyl}-N-methylacetamide

• ChemBase ID: 242649
• Molecular Formular: C10H13ClN2O3
• Molecular Mass: 244.67482
• Monoisotopic Mass: 244.06146997
• SMILES: C(=O)(N(CC(=O)NCc1occc1)C)CCl
• Canonical SMILES: ClCC(=O)N(CC(=O)NCc1ccco1)C
• InChI: InChI=1S/C10H13ClN2O3/c1-13(10(15)5-11)7-9(14)12-6-8-3-2-4-16-8/h2-4H,5-7H2,1H3,(H,12,14)
• InChIKey: IACBXBSROTVGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(furan-2-ylmethyl)carbamoyl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-{[(furan-2-ylmethyl)carbamoyl]methyl}-N-methylacetamide
• Synonyms: 2-chloro-N-{2-[(2-furylmethyl)amino]-2-oxoethyl}-N-methylacetamide

Database IDs

• MDL Number: MFCD06372762
• PubChem SID: 164298559
• PubChem CID: 4961666

CALCULATED PROPERTIES

• Acid pKa: 12.310174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36615592
• LogD (pH = 7.4): -0.3661606
• Log P: -0.36615586
• Molar Refractivity: 58.8195 cm^3
• Polarizability: 22.620777 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.455

Product Information

• Purity: 95%