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

• ChemBase ID: 17282
• Molecular Formular: C10H8ClNO4
• Molecular Mass: 241.62782
• Monoisotopic Mass: 241.01418542
• SMILES: c12c(OCC(=O)N1CC(=O)O)ccc(c2)Cl
• Canonical SMILES: OC(=O)CN1C(=O)COc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H8ClNO4/c11-6-1-2-8-7(3-6)12(4-10(14)15)9(13)5-16-8/h1-3H,4-5H2,(H,14,15)
• InChIKey: CFZFARSJRUJYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC Traditional name: (6-chloro-3-oxo-2H-1,4-benzoxazin-4-yl)acetic acid
• Synonyms: (6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid; 6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazine-4-acetic acid; (6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetic acid; 4-(Carboxymethyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one; 2-(6-chloro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)acetic acid; 2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid; 6-氯-2,3-二氢-1,4-苯并噁嗪-3-酮-4-乙酸

Database IDs

• CAS Number: 26494-58-6
• MDL Number: MFCD00665821
• PubChem SID: 160980589
• PubChem CID: 2735706

CALCULATED PROPERTIES

• Acid pKa: 3.256047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5237736
• LogD (pH = 7.4): -2.7343376
• Log P: 0.700708
• Molar Refractivity: 54.8304 cm^3
• Polarizability: 21.39454 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.803

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%; 96%