ethyl 2-chloro-4H-furo[3,2-b]pyrrole-5-carboxylate

• ChemBase ID: 78890
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: o1c2c([nH]c(c2)C(=O)OCC)cc1Cl
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cc(o2)Cl
• InChI: InChI=1S/C9H8ClNO3/c1-2-13-9(12)6-3-7-5(11-6)4-8(10)14-7/h3-4,11H,2H2,1H3
• InChIKey: BSIIENSVDCHCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4H-furo[3,2-b]pyrrole-5-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-4H-furo[3,2-b]pyrrole-5-carboxylate
• Synonyms: 2-Chloro-4H-furo[3,2-b]pyrrole-5-carboxylic acid ethyl ester; Ethyl 2-chloro-4H-furo[3,2-b]pyrrole-5-carboxylate

Database IDs

• CAS Number: 332099-38-4
• MDL Number: MFCD09998718
• PubChem SID: 162043653
• PubChem CID: 44118832

CALCULATED PROPERTIES

• Acid pKa: 7.660697
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8383738
• LogD (pH = 7.4): 1.6792977
• Log P: 1.8409958
• Molar Refractivity: 50.9927 cm^3
• Polarizability: 20.679808 Å^3
• Polar Surface Area: 55.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true