2-hydrazinyl-1,3-benzoxazole

• ChemBase ID: 24717
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: n1c(oc2c1cccc2)NN
• Canonical SMILES: NNc1nc2c(o1)cccc2
• InChI: InChI=1S/C7H7N3O/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10)
• InChIKey: QITJGSMHKVXOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-1,3-benzoxazole
• IUPAC Traditional name: 2-hydrazinyl-1,3-benzoxazole
• Synonyms: 2-Hydrazino-1,3-benzoxazole; Benzooxazol-2-yl-hydrazine

Database IDs

• CAS Number: 15062-88-1
• MDL Number: MFCD00085913
• PubChem SID: 160988024
• PubChem CID: 303862

CALCULATED PROPERTIES

• Acid pKa: 13.195556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3878037
• LogD (pH = 7.4): 1.3956562
• Log P: 1.395758
• Molar Refractivity: 41.9031 cm^3
• Polarizability: 16.381577 Å^3
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 96%; 98%