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

• ChemBase ID: 89091
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: N1(c2c(cccc2)OCC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C10H9NO4/c12-9-6-15-8-4-2-1-3-7(8)11(9)5-10(13)14/h1-4H,5-6H2,(H,13,14)
• InChIKey: POGLODLVBYOXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC Traditional name: (3-oxo-2H-1,4-benzoxazin-4-yl)acetic acid
• Synonyms: 4-(Carboxymethyl)-2H-1,4-benzoxazin-3(4H)-one; (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid; 2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-acetic acid; 3-Oxo-2,3-dihydro-4H-1,4-benzoxazine-4-acetic acid; 2-(3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)acetic acid; 2,3-二氢-3-羰基-4H-1,4-苯并恶嗪)-4-乙酸

Database IDs

• CAS Number: 26494-55-3
• MDL Number: MFCD00269587
• PubChem SID: 162075977
• PubChem CID: 2735705

CALCULATED PROPERTIES

• Acid pKa: 3.5167148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8789362
• LogD (pH = 7.4): -3.2736628
• Log P: 0.09666332
• Molar Refractivity: 50.0256 cm^3
• Polarizability: 19.444384 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.963

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%