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

• ChemBase ID: 101263
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(n(c2c(c1)occ2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n1C)cco2
• InChI: InChI=1S/C9H9NO3/c1-10-6-3-4-13-8(6)5-7(10)9(11)12-2/h3-5H,1-2H3
• InChIKey: HLHDMNYTHYLWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-4H-furo[3,2-b]pyrrole-5-carboxylate
• IUPAC Traditional name: methyl 4-methylfuro[3,2-b]pyrrole-5-carboxylate
• Synonyms: methyl 4-methyl-4H-furo[3,2-b]pyrrole-5-carboxylate

Database IDs

• CAS Number: 164667-61-2
• MDL Number: MFCD07772856
• PubChem SID: 162087056
• PubChem CID: 6623303

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3888086
• LogD (pH = 7.4): 1.3888086
• Log P: 1.3888086
• Molar Refractivity: 46.3349 cm^3
• Polarizability: 18.605997 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%