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

• ChemBase ID: 77016
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: N1(c2cccc(c2OCC1=O)N)C
• Canonical SMILES: CN1C(=O)COc2c1cccc2N
• InChI: InChI=1S/C9H10N2O2/c1-11-7-4-2-3-6(10)9(7)13-5-8(11)12/h2-4H,5,10H2,1H3
• InChIKey: TYHFSDSZRQLYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998374
• PubChem SID: 162041915
• PubChem CID: 26370307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22037312
• LogD (pH = 7.4): -0.21037494
• Log P: -0.21024595
• Molar Refractivity: 48.6414 cm^3
• Polarizability: 18.15687 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant