5-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 71031
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c12NC(=O)COc1cccc2N
• Canonical SMILES: O=C1COc2c(N1)c(N)ccc2
• InChI: InChI=1S/C8H8N2O2/c9-5-2-1-3-6-8(5)10-7(11)4-12-6/h1-3H,4,9H2,(H,10,11)
• InChIKey: GXGYWLOHPYNWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 5-amino-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 5-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-one; 3,4-Dihydro-3-oxo-2H-1,4-benzoxazin-5-amine; 5-Amino-2H-1,4-benzoxazin-3(4H)-one; 5-Amino-2H-benzo[b][1,4]oxazin-3(4H)-one

Database IDs

• CAS Number: 148890-63-5
• MDL Number: MFCD11100025
• PubChem SID: 162036737
• PubChem CID: 10797099

CALCULATED PROPERTIES

• Acid pKa: 11.539559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.075493045
• LogD (pH = 7.4): -0.07435684
• Log P: -0.07431202
• Molar Refractivity: 45.5255 cm^3
• Polarizability: 16.324856 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 237 °C; 234-237°C

Safety Information

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

Product Information

• Purity: >97%; 97%