2-(7-methyl-2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

• ChemBase ID: 59919
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1(c2c(OC(=O)C1)cc(cc2)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC(=O)Oc2c1ccc(c2)C
• InChI: InChI=1S/C11H11NO4/c1-7-2-3-8-9(4-7)16-11(15)6-12(8)5-10(13)14/h2-4H,5-6H2,1H3,(H,13,14)
• InChIKey: AFCCJRTWZUYZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methyl-2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC Traditional name: (7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid
• Synonyms: (7-Methyl-2-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD09734076
• PubChem SID: 162064682
• PubChem CID: 16787318

CALCULATED PROPERTIES

• Acid pKa: 3.7891953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33134744
• LogD (pH = 7.4): -1.8860267
• Log P: 1.3812844
• Molar Refractivity: 56.1857 cm^3
• Polarizability: 21.204908 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false