2,4-dioxo-2,4-dihydro-1H-3,1-benzoxazine-8-carboxylic acid

• ChemBase ID: 44796
• Molecular Formular: C9H5NO5
• Molecular Mass: 207.1397
• Monoisotopic Mass: 207.01677227
• SMILES: c12c(c(=O)oc(=O)[nH]2)cccc1C(=O)O
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)c(ccc2)C(=O)O
• InChI: InChI=1S/C9H5NO5/c11-7(12)4-2-1-3-5-6(4)10-9(14)15-8(5)13/h1-3H,(H,10,14)(H,11,12)
• InChIKey: HVIZTWSCWFPXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-2,4-dihydro-1H-3,1-benzoxazine-8-carboxylic acid
• IUPAC Traditional name: 2,4-dioxo-1H-3,1-benzoxazine-8-carboxylic acid
• Synonyms: 2,4-Dioxo-1,4-dihydro-2H-3,1-benzoxazine-8-carboxylic acid; 1,4-Dihydro-2,4-dioxo-2H-3,1-benzoxazine-8-carboxylic acid

Database IDs

• CAS Number: 167902-99-0
• MDL Number: MFCD09865033
• PubChem SID: 162049559
• PubChem CID: 10352965

CALCULATED PROPERTIES

• Acid pKa: 2.994663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3338
• LogD (pH = 7.4): -2.3460753
• Log P: 1.1336911
• Molar Refractivity: 49.0825 cm^3
• Polarizability: 17.753258 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%