2-hydrazinyl-5-(piperidine-1-sulfonyl)-1,3-benzoxazole

• ChemBase ID: 280140
• Molecular Formular: C12H16N4O3S
• Molecular Mass: 296.34544
• Monoisotopic Mass: 296.09431139
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)NN)N1CCCCC1
• Canonical SMILES: NNc1oc2c(n1)cc(cc2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H16N4O3S/c13-15-12-14-10-8-9(4-5-11(10)19-12)20(17,18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,13H2,(H,14,15)
• InChIKey: QMPJOZLHPKOIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-5-(piperidine-1-sulfonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-hydrazinyl-5-(piperidine-1-sulfonyl)-1,3-benzoxazole
• Synonyms: 2-hydrazino-5-(piperidin-1-ylsulfonyl)-1,3-benzoxazole

Database IDs

• MDL Number: MFCD09040752
• PubChem SID: 180665671
• PubChem CID: 16228791

CALCULATED PROPERTIES

• Acid pKa: -2.0901294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35662353
• LogD (pH = 7.4): -0.35644892
• Log P: 1.299507
• Molar Refractivity: 75.9964 cm^3
• Polarizability: 30.17269 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.073

Product Information

• Purity: 95%