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

• ChemBase ID: 247670
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1oc(=O)c2c(c1C)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)c(C)noc2=O
• InChI: InChI=1S/C9H8N2O2/c1-5-8-4-6(10)2-3-7(8)9(12)13-11-5/h2-4H,10H2,1H3
• InChIKey: JEONCVFTVUCPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-methyl-1H-2,3-benzoxazin-1-one
• IUPAC Traditional name: 6-amino-4-methyl-2,3-benzoxazin-1-one
• Synonyms: 6-amino-4-methyl-1H-2,3-benzoxazin-1-one

Database IDs

• MDL Number: MFCD09878461
• PubChem SID: 164303580
• PubChem CID: 11182936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27931082
• LogD (pH = 7.4): 0.7252239
• Log P: 0.7352688
• Molar Refractivity: 48.7469 cm^3
• Polarizability: 17.732077 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.043

Product Information

• Purity: 95%