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

• ChemBase ID: 77017
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(c2cccc(c2OC(C1=O)C)N)C
• Canonical SMILES: O=C1C(C)Oc2c(N1C)cccc2N
• InChI: InChI=1S/C10H12N2O2/c1-6-10(13)12(2)8-5-3-4-7(11)9(8)14-6/h3-6H,11H2,1-2H3
• InChIKey: GQOMNROUYXDZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-2,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-amino-2,4-dimethyl-2H-1,4-benzoxazin-3-one
• Synonyms: 8-Amino-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD09998375
• PubChem SID: 162041916
• PubChem CID: 11542911

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34801218
• LogD (pH = 7.4): 0.35838443
• Log P: 0.3585183
• Molar Refractivity: 53.1353 cm^3
• Polarizability: 19.991344 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94°C

Safety Information

• Storage Warning: Irritant