4-[(4-hydrazinylphenyl)methyl]-1,3-oxazolidin-2-one

• ChemBase ID: 798755
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: O1C(=O)NC(C1)Cc1ccc(cc1)NN
• Canonical SMILES: NNc1ccc(cc1)CC1COC(=O)N1
• InChI: InChI=1S/C10H13N3O2/c11-13-8-3-1-7(2-4-8)5-9-6-15-10(14)12-9/h1-4,9,13H,5-6,11H2,(H,12,14)
• InChIKey: RLXBEGPKQKEJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydrazinylphenyl)methyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 4-[(4-hydrazinylphenyl)methyl]-1,3-oxazolidin-2-one
• Synonyms: 4-(4-hydrazinobenzyl)-2-oxazolidinone

Database IDs

• CAS Number: 171550-12-2

CALCULATED PROPERTIES

• Acid pKa: 13.04126
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8795041
• LogD (pH = 7.4): 1.1019746
• Log P: 1.105698
• Molar Refractivity: 57.7617 cm^3
• Polarizability: 21.444384 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%