2-tert-butyl-5-hydrazinyl-1,3-oxazole-4-carbonitrile

• ChemBase ID: 265588
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: c1(c(oc(n1)C(C)(C)C)NN)C#N
• Canonical SMILES: NNc1oc(nc1C#N)C(C)(C)C
• InChI: InChI=1S/C8H12N4O/c1-8(2,3)7-11-5(4-9)6(12-10)13-7/h12H,10H2,1-3H3
• InChIKey: LCJOUPGKBCXCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-hydrazinyl-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 2-tert-butyl-5-hydrazinyl-1,3-oxazole-4-carbonitrile
• Synonyms: 2-tert-butyl-5-hydrazinyl-1,3-oxazole-4-carbonitrile

Database IDs

• MDL Number: MFCD08436229
• PubChem SID: 164321498
• PubChem CID: 47002461

CALCULATED PROPERTIES

• Acid pKa: 14.483473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3332094
• LogD (pH = 7.4): 1.3343599
• Log P: 1.5606185
• Molar Refractivity: 49.2201 cm^3
• Polarizability: 18.040026 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%