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

• ChemBase ID: 38359
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: O1CC(=O)Nc2c1c(ccc2)N
• Canonical SMILES: Nc1cccc2c1OCC(=O)N2
• InChI: InChI=1S/C8H8N2O2/c9-5-2-1-3-6-8(5)12-4-7(11)10-6/h1-3H,4,9H2,(H,10,11)
• InChIKey: ACJWMXHKIDYANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-amino-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 8-Amino-4H-1,4-benzoxazin-3-one; 8-Amino-3,4-dihydro-3-oxo-2H-1,4-benzoxazine; 3,4-Dihydro-3-oxo-2H-1,4-benzoxazin-8-amine; 8-Amino-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 321126-82-3
• MDL Number: MFCD09998373
• PubChem SID: 161001666
• PubChem CID: 11593488

CALCULATED PROPERTIES

• Acid pKa: 11.594585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.084265694
• LogD (pH = 7.4): -0.07446513
• Log P: -0.07431202
• Molar Refractivity: 45.5255 cm^3
• Polarizability: 16.325201 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C(dec)

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: tech