2-hydrazinyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

• ChemBase ID: 232229
• Molecular Formular: C9H12N4O3S
• Molecular Mass: 256.28158
• Monoisotopic Mass: 256.06301126
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)NN)N(C)C
• Canonical SMILES: NNc1oc2c(n1)cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H12N4O3S/c1-13(2)17(14,15)6-3-4-8-7(5-6)11-9(12-10)16-8/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: BOWZYKHFBLUNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
• IUPAC Traditional name: 2-hydrazinyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
• Synonyms: 2-Hydrazino-benzooxazole-5-sulfonic acid dimethylamide

Database IDs

• MDL Number: MFCD04621527
• PubChem SID: 164288139
• PubChem CID: 2393601

CALCULATED PROPERTIES

• Acid pKa: -2.0886889
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2069054
• LogD (pH = 7.4): -1.2067294
• Log P: 0.44914094
• Molar Refractivity: 63.8544 cm^3
• Polarizability: 25.391985 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.88

Product Information

• Purity: 95%