2-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

• ChemBase ID: 18705
• Molecular Formular: C10H8ClNO4
• Molecular Mass: 241.62782
• Monoisotopic Mass: 241.01418542
• SMILES: N1(c2c(OCC1=O)c(Cl)ccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)COc2c1cccc2Cl
• InChI: InChI=1S/C10H8ClNO4/c11-6-2-1-3-7-10(6)16-5-8(13)12(7)4-9(14)15/h1-3H,4-5H2,(H,14,15)
• InChIKey: GOVMHVYWEWLWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC Traditional name: (8-chloro-3-oxo-2H-1,4-benzoxazin-4-yl)acetic acid
• Synonyms: (8-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD08111619
• PubChem SID: 160982012
• PubChem CID: 6502642

CALCULATED PROPERTIES

• Acid pKa: 3.2605002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5195642
• LogD (pH = 7.4): -2.7334638
• Log P: 0.700708
• Molar Refractivity: 54.8304 cm^3
• Polarizability: 21.419067 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