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

• ChemBase ID: 59581
• Molecular Formular: C10H8ClNO4
• Molecular Mass: 241.62782
• Monoisotopic Mass: 241.01418542
• SMILES: N1(c2c(OC(=O)C1)ccc(c2)Cl)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC(=O)Oc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H8ClNO4/c11-6-1-2-8-7(3-6)12(4-9(13)14)5-10(15)16-8/h1-3H,4-5H2,(H,13,14)
• InChIKey: SRDGDNUEKOXTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC Traditional name: (6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid
• Synonyms: (6-Chloro-2-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid; 2-(6-chloro-2-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)acetic acid

Database IDs

• MDL Number: MFCD09853872
• PubChem SID: 162064344
• PubChem CID: 17571617

CALCULATED PROPERTIES

• Acid pKa: 3.3725874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6418558
• LogD (pH = 7.4): -1.937775
• Log P: 1.4719076
• Molar Refractivity: 55.9493 cm^3
• Polarizability: 21.405176 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