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

• ChemBase ID: 77023
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: N1c2cccc(c2OC(C1=O)C)N
• Canonical SMILES: O=C1Nc2cccc(c2OC1C)N
• InChI: InChI=1S/C9H10N2O2/c1-5-9(12)11-7-4-2-3-6(10)8(7)13-5/h2-5H,10H2,1H3,(H,11,12)
• InChIKey: UHRVKUQPJJFREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08234469
• PubChem SID: 162041922
• PubChem CID: 11586383

CALCULATED PROPERTIES

• Acid pKa: 11.510439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48399633
• LogD (pH = 7.4): 0.494287
• Log P: 0.49445224
• Molar Refractivity: 50.0194 cm^3
• Polarizability: 18.15738 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant