2-amino-4,5-bis(4-methylphenyl)furan-3-carbonitrile

• ChemBase ID: 229834
• Molecular Formular: C19H16N2O
• Molecular Mass: 288.34314
• Monoisotopic Mass: 288.12626314
• SMILES: c1(c(c(oc1N)c1ccc(cc1)C)c1ccc(cc1)C)C#N
• Canonical SMILES: N#Cc1c(N)oc(c1c1ccc(cc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H16N2O/c1-12-3-7-14(8-4-12)17-16(11-20)19(21)22-18(17)15-9-5-13(2)6-10-15/h3-10H,21H2,1-2H3
• InChIKey: INONLRKTDXRGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-bis(4-methylphenyl)furan-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,5-bis(4-methylphenyl)furan-3-carbonitrile
• Synonyms: 2-Amino-4,5-di-p-tolyl-furan-3-carbonitrile

Database IDs

• MDL Number: MFCD03955642
• PubChem SID: 164285744
• PubChem CID: 2205994

CALCULATED PROPERTIES

• Acid pKa: 16.871275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.471247
• LogD (pH = 7.4): 4.471247
• Log P: 4.471247
• Molar Refractivity: 88.479 cm^3
• Polarizability: 35.727005 Å^3
• Polar Surface Area: 62.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.558

Product Information

• Purity: 95%