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

• ChemBase ID: 17977
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(C(=O)C(Oc2c1cc(N)cc2)C)C
• Canonical SMILES: Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C10H12N2O2/c1-6-10(13)12(2)8-5-7(11)3-4-9(8)14-6/h3-6H,11H2,1-2H3
• InChIKey: VMAFNQGGBBRALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70488-69-6
• MDL Number: MFCD07788350
• PubChem SID: 160981284
• PubChem CID: 6486648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3114224
• LogD (pH = 7.4): 0.3578921
• Log P: 0.3585183
• Molar Refractivity: 53.1353 cm^3
• Polarizability: 19.989273 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false