2-(1,2-benzoxazol-3-yl)acetohydrazide

• ChemBase ID: 40145
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n1c(CC(=O)NN)c2c(o1)cccc2
• Canonical SMILES: NNC(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C9H9N3O2/c10-11-9(13)5-7-6-3-1-2-4-8(6)14-12-7/h1-4H,5,10H2,(H,11,13)
• InChIKey: XZUBJBUOPNSVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)acetohydrazide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)acetohydrazide
• Synonyms: 2-(1,2-Benzisoxazol-3-yl)acetohydrazide

Database IDs

• CAS Number: 23008-70-0
• MDL Number: MFCD04117785
• PubChem SID: 162044908
• PubChem CID: 2763404

CALCULATED PROPERTIES

• Acid pKa: 12.231594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27508748
• LogD (pH = 7.4): 0.27682132
• Log P: 0.27684942
• Molar Refractivity: 51.0696 cm^3
• Polarizability: 20.149115 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%