2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetohydrazide

• ChemBase ID: 238034
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: N1(C(=O)COc2c1cccc2)CC(=O)NN
• Canonical SMILES: NNC(=O)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C10H11N3O3/c11-12-9(14)5-13-7-3-1-2-4-8(7)16-6-10(13)15/h1-4H,5-6,11H2,(H,12,14)
• InChIKey: JERZMEKPQZRUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetohydrazide
• IUPAC Traditional name: 2-(3-oxo-2H-1,4-benzoxazin-4-yl)acetohydrazide
• Synonyms: 2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetohydrazide

Database IDs

• MDL Number: MFCD06655123
• PubChem SID: 164293944
• PubChem CID: 3300961

CALCULATED PROPERTIES

• Acid pKa: 12.005727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.007702
• LogD (pH = 7.4): -1.0067766
• Log P: -1.006755
• Molar Refractivity: 56.3319 cm^3
• Polarizability: 21.535982 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): -0.179

Product Information

• Purity: 95%