2-amino-4-tert-butylfuran-3-carbonitrile

• ChemBase ID: 117220
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(c(coc1N)C(C)(C)C)C#N
• Canonical SMILES: N#Cc1c(N)occ1C(C)(C)C
• InChI: InChI=1S/C9H12N2O/c1-9(2,3)7-5-12-8(11)6(7)4-10/h5H,11H2,1-3H3
• InChIKey: VGSLQRRXQXCXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-tert-butylfuran-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-tert-butylfuran-3-carbonitrile
• Synonyms: 2-amino-4-tert-butyl-3-furonitrile

Database IDs

• MDL Number: MFCD20722123
• PubChem SID: 162101996
• PubChem CID: 13770581

CALCULATED PROPERTIES

• Acid pKa: 16.550085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7750088
• LogD (pH = 7.4): 1.7750088
• Log P: 1.7750088
• Molar Refractivity: 46.9126 cm^3
• Polarizability: 17.458555 Å^3
• Polar Surface Area: 62.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.648

Product Information

• Purity: 95+%