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

• ChemBase ID: 17976
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: N1C(=O)C(Oc2c1cc(N)cc2)C
• Canonical SMILES: O=C1Nc2cc(N)ccc2OC1C
• InChI: InChI=1S/C9H10N2O2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,10H2,1H3,(H,11,12)
• InChIKey: SUYYYBBFOLGROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105807-80-5
• MDL Number: MFCD01834022
• PubChem SID: 160981283
• PubChem CID: 6483753

CALCULATED PROPERTIES

• Acid pKa: 11.491116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4477765
• LogD (pH = 7.4): 0.49379843
• Log P: 0.49445224
• Molar Refractivity: 50.0194 cm^3
• Polarizability: 18.155321 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.224

Safety Information

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

Product Information

• Purity: 95%; 98%