2-hydrazinyl-5-(morpholine-4-sulfonyl)-1,3-benzoxazole

• ChemBase ID: 235580
• Molecular Formular: C11H14N4O4S
• Molecular Mass: 298.31826
• Monoisotopic Mass: 298.07357595
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(oc2cc1)NN
• Canonical SMILES: NNc1oc2c(n1)cc(cc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H14N4O4S/c12-14-11-13-9-7-8(1-2-10(9)19-11)20(16,17)15-3-5-18-6-4-15/h1-2,7H,3-6,12H2,(H,13,14)
• InChIKey: QPQPURHJRQZXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-5-(morpholine-4-sulfonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-hydrazinyl-5-(morpholine-4-sulfonyl)-1,3-benzoxazole
• Synonyms: 2-hydrazino-5-(morpholin-4-ylsulfonyl)-1,3-benzoxazole acetate (3:1)

Database IDs

• MDL Number: MFCD06357850
• PubChem SID: 164291490
• PubChem CID: 2512544

CALCULATED PROPERTIES

• Acid pKa: -2.0871758
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4255325
• LogD (pH = 7.4): -1.4253587
• Log P: 0.23064047
• Molar Refractivity: 72.9289 cm^3
• Polarizability: 29.071127 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.826

Product Information

• Purity: 95%
• Salt Data: 1/3CH3COOH