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

• ChemBase ID: 88352
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: N1c2ccc(cc2OC(C1=O)C)N
• Canonical SMILES: O=C1Nc2ccc(cc2OC1C)N
• InChI: InChI=1S/C9H10N2O2/c1-5-9(12)11-7-3-2-6(10)4-8(7)13-5/h2-5H,10H2,1H3,(H,11,12)
• InChIKey: TVSVYAABMPJFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-amino-2-methyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-Amino-3,4-dihydro-2-methyl-3-oxo-2H-1,4-benzoxazine; 7-Amino-2-methyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 105807-79-2
• PubChem SID: 162075316
• PubChem CID: 13665494

CALCULATED PROPERTIES

• Acid pKa: 12.243975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48971662
• LogD (pH = 7.4): 0.49438637
• Log P: 0.49445224
• Molar Refractivity: 50.0194 cm^3
• Polarizability: 18.155478 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 98%