5-hydrazinyl-2-methyl-1,3-oxazole-4-carbonitrile

• ChemBase ID: 261818
• Molecular Formular: C5H6N4O
• Molecular Mass: 138.12734
• Monoisotopic Mass: 138.05416083
• SMILES: c1(c(oc(n1)C)NN)C#N
• Canonical SMILES: NNc1oc(nc1C#N)C
• InChI: InChI=1S/C5H6N4O/c1-3-8-4(2-6)5(9-7)10-3/h9H,7H2,1H3
• InChIKey: KTYJFUFFTAJDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03444382
• PubChem SID: 164317728
• PubChem CID: 938544

CALCULATED PROPERTIES

• Acid pKa: 14.575563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41996393
• LogD (pH = 7.4): -0.4186447
• Log P: -0.23891793
• Molar Refractivity: 35.5177 cm^3
• Polarizability: 12.570701 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.122

Product Information

• Purity: 95%