5-hydrazinyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile

• ChemBase ID: 265427
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: c1(c(oc(n1)CC(C)C)NN)C#N
• Canonical SMILES: NNc1oc(nc1C#N)CC(C)C
• InChI: InChI=1S/C8H12N4O/c1-5(2)3-7-11-6(4-9)8(12-10)13-7/h5,12H,3,10H2,1-2H3
• InChIKey: WMNAFMQCYLBDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydrazinyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-hydrazinyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
• Synonyms: 5-hydrazinyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile

Database IDs

• MDL Number: MFCD03444385
• PubChem SID: 164321337
• PubChem CID: 4736959

CALCULATED PROPERTIES

• Acid pKa: 14.524647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9886083
• LogD (pH = 7.4): 0.9898386
• Log P: 1.1932057
• Molar Refractivity: 49.2942 cm^3
• Polarizability: 18.040628 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%