2-(6-tert-butyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

• ChemBase ID: 17307
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: c12N(C(=O)COc1ccc(c2)C(C)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)COc2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C14H17NO4/c1-14(2,3)9-4-5-11-10(6-9)15(7-13(17)18)12(16)8-19-11/h4-6H,7-8H2,1-3H3,(H,17,18)
• InChIKey: XICYYKNNXZERPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-tert-butyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC Traditional name: (6-tert-butyl-3-oxo-2H-1,4-benzoxazin-4-yl)acetic acid
• Synonyms: (6-tert-Butyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD03830282
• PubChem SID: 160980614
• PubChem CID: 3160168

CALCULATED PROPERTIES

• Acid pKa: 3.9019327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.037887167
• LogD (pH = 7.4): -1.5708721
• Log P: 1.6417196
• Molar Refractivity: 68.6915 cm^3
• Polarizability: 26.677599 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false