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

• ChemBase ID: 41759
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: N1c2c(OCC1=O)ccc(c2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C10H9NO4/c12-9-5-15-8-2-1-6(4-10(13)14)3-7(8)11-9/h1-3H,4-5H2,(H,11,12)(H,13,14)
• InChIKey: BJCBIJULJONCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetic acid
• IUPAC Traditional name: (3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetic acid
• Synonyms: 2-(3-Oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-acetic acid; 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetic acid

Database IDs

• MDL Number: MFCD06659563
• PubChem SID: 162046522
• PubChem CID: 2764103

CALCULATED PROPERTIES

• Acid pKa: 3.6505167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4542397
• LogD (pH = 7.4): -2.9324002
• Log P: 0.39236224
• Molar Refractivity: 52.1327 cm^3
• Polarizability: 19.441738 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283 °C; 281-283°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%