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

• ChemBase ID: 71384
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: N1(c2c(OCC1=O)cccc2N)C
• Canonical SMILES: O=C1COc2c(N1C)c(N)ccc2
• InChI: InChI=1S/C9H10N2O2/c1-11-8(12)5-13-7-4-2-3-6(10)9(7)11/h2-4H,5,10H2,1H3
• InChIKey: WFBXYEPLEPAVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 5-amino-4-methyl-2H-1,4-benzoxazin-3-one
• Synonyms: 5-Amino-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• CAS Number: 132522-83-9
• MDL Number: MFCD12406817
• PubChem SID: 162036974
• PubChem CID: 21644177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21134868
• LogD (pH = 7.4): -0.21025984
• Log P: -0.21024595
• Molar Refractivity: 48.6414 cm^3
• Polarizability: 18.15652 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%