5-amino-3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonitrile

• ChemBase ID: 35837
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c1(c(noc1N)c1ccc(C(C)(C)C)cc1)C#N
• Canonical SMILES: N#Cc1c(N)onc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H15N3O/c1-14(2,3)10-6-4-9(5-7-10)12-11(8-15)13(16)18-17-12/h4-7H,16H2,1-3H3
• InChIKey: FWMZZSJIPJRTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonitrile
• Synonyms: 5-Amino-3-(4-tert-butylphenyl)isoxazole-4-carbonitrile

Database IDs

• MDL Number: MFCD10008814
• PubChem SID: 160999144
• PubChem CID: 25219815

CALCULATED PROPERTIES

• Acid pKa: 13.978805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0323696
• LogD (pH = 7.4): 3.0323842
• Log P: 3.0323844
• Molar Refractivity: 70.6054 cm^3
• Polarizability: 27.530283 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false