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

• ChemBase ID: 40855
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: N1c2c(OCC1=O)ccc(c2)N
• Canonical SMILES: Nc1cc2NC(=O)COc2cc1
• InChI: InChI=1S/C8H8N2O2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4,9H2,(H,10,11)
• InChIKey: GEPGYMHEMLZMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-amino-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-Amino-2H-1,4-benzoxazin-3(4H)-one; 6-amino-2H-benzo[b][1,4]oxazin-3(4H)-one

Database IDs

• CAS Number: 89976-75-0
• MDL Number: MFCD03425742
• PubChem SID: 162045618
• PubChem CID: 2763681

CALCULATED PROPERTIES

• Acid pKa: 11.574751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11846468
• LogD (pH = 7.4): -0.07492467
• Log P: -0.07431202
• Molar Refractivity: 45.5255 cm^3
• Polarizability: 16.323164 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C; 266 - 268 °C; 266-268°C
• Hydrophobicity(logP): -0.295

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%