methyl 5-(cyanomethyl)furan-2-carboxylate

• ChemBase ID: 254984
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(oc(cc1)CC#N)C(=O)OC
• Canonical SMILES: N#CCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C8H7NO3/c1-11-8(10)7-3-2-6(12-7)4-5-9/h2-3H,4H2,1H3
• InChIKey: VBUVIELUTBEXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cyanomethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(cyanomethyl)furan-2-carboxylate
• Synonyms: methyl 5-(cyanomethyl)-2-furoate

Database IDs

• MDL Number: MFCD03361694
• PubChem SID: 164310894
• PubChem CID: 709763

CALCULATED PROPERTIES

• Acid pKa: 10.903593
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.652666
• LogD (pH = 7.4): 0.6525316
• Log P: 0.6526677
• Molar Refractivity: 40.6386 cm^3
• Polarizability: 15.237275 Å^3
• Polar Surface Area: 63.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.709

Product Information

• Purity: 95%