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

• ChemBase ID: 76953
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(c2ccc(cc2OCC1=O)N)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)N
• InChI: InChI=1S/C10H12N2O2/c1-2-12-8-4-3-7(11)5-9(8)14-6-10(12)13/h3-5H,2,6,11H2,1H3
• InChIKey: JGZOPAFCIFAFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-ethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-amino-4-ethyl-2H-1,4-benzoxazin-3-one
• Synonyms: 7-Amino-4-ethyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 233775-20-7
• MDL Number: MFCD09907441
• PubChem SID: 162041852
• PubChem CID: 22693619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14208545
• LogD (pH = 7.4): 0.14650536
• Log P: 0.14656201
• Molar Refractivity: 53.39 cm^3
• Polarizability: 19.989439 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant