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

• ChemBase ID: 18070
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: N1c2c(OCC1=O)cc(N)cc2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)N
• InChI: InChI=1S/C8H8N2O2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4,9H2,(H,10,11)
• InChIKey: RUZXDTHZHJTTRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-amino-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-Amino-2H-1,4-benzoxazin-3(4H)-one; 7-Amino-2H-1,4-benzoxazin-3(4H)-one; 7-AMino-2H-1,4-benzoxazin-3[4H]one; 7-amino-2H-benzo[b][1,4]oxazin-3(4H)-one; 7-Amino-3,4-dihydro-3-oxo-2H-1,4-benzoxazine; 7-氨基-2H-1,4-苯并恶嗪-3(4H)-酮

Database IDs

• CAS Number: 26215-14-5; 105202-20-8
• MDL Number: MFCD03425794
• PubChem SID: 160981377
• PubChem CID: 2764182

CALCULATED PROPERTIES

• Acid pKa: 12.346507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07875434
• LogD (pH = 7.4): -0.074372895
• Log P: -0.07431202
• Molar Refractivity: 45.5255 cm^3
• Polarizability: 16.323324 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 218 °C; 217 - 219°C; 220-222°C
• Hydrophobicity(logP): -0.295

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%