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

• ChemBase ID: 18298
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: N1(c2c(OC(=O)C1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC(=O)Oc2c1cccc2
• InChI: InChI=1S/C10H9NO4/c12-9(13)5-11-6-10(14)15-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H,12,13)
• InChIKey: FYMAUNOZQOLGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC Traditional name: (2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid
• Synonyms: (2-Oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetic acid; 2-(2-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)acetic acid; (2-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid

Database IDs

• CAS Number: 6243-07-8
• MDL Number: MFCD00459283
• PubChem SID: 160981605
• PubChem CID: 535625

CALCULATED PROPERTIES

• Acid pKa: 3.6577973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9717083
• LogD (pH = 7.4): -2.4541233
• Log P: 0.867863
• Molar Refractivity: 51.1445 cm^3
• Polarizability: 19.454645 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.966

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%