methyl 5-(2-chloroacetamido)furan-2-carboxylate

• ChemBase ID: 81725
• Molecular Formular: C8H8ClNO4
• Molecular Mass: 217.60642
• Monoisotopic Mass: 217.01418542
• SMILES: o1c(ccc1NC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C8H8ClNO4/c1-13-8(12)5-2-3-7(14-5)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: AAPYPGRKMBAEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-chloroacetamido)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-chloroacetamido)furan-2-carboxylate
• Synonyms: Methyl 5-[(2-chloroacetyl)amino]-2-furoate

Database IDs

• MDL Number: MFCD01313747
• PubChem SID: 162068844
• PubChem CID: 2777680

CALCULATED PROPERTIES

• Acid pKa: 9.40931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9012638
• LogD (pH = 7.4): 0.8972962
• Log P: 0.9013146
• Molar Refractivity: 49.3437 cm^3
• Polarizability: 18.57065 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful