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

• ChemBase ID: 311833
• Molecular Formular: C9H10ClNO4
• Molecular Mass: 231.633
• Monoisotopic Mass: 231.02983549
• SMILES: c1(oc(cc1)CNC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)NCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C9H10ClNO4/c1-14-9(13)7-3-2-6(15-7)5-11-8(12)4-10/h2-3H,4-5H2,1H3,(H,11,12)
• InChIKey: GCUIIZROYFZOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 345991-81-3
• MDL Number: MFCD02029657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43892294
• LogD (pH = 7.4): 0.4384162
• Log P: 0.4389294
• Molar Refractivity: 53.0221 cm^3
• Polarizability: 20.382235 Å^3
• Polar Surface Area: 68.54 Å^2