4-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]benzoic acid

• ChemBase ID: 91599
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: O1c2c(cccc2)N(Cc2ccc(cc2)C(=O)O)C(=O)C1
• Canonical SMILES: O=C1COc2c(N1Cc1ccc(cc1)C(=O)O)cccc2
• InChI: InChI=1S/C16H13NO4/c18-15-10-21-14-4-2-1-3-13(14)17(15)9-11-5-7-12(8-6-11)16(19)20/h1-8H,9-10H2,(H,19,20)
• InChIKey: YVNJRPNQFNUCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(3-oxo-2H-1,4-benzoxazin-4-yl)methyl]benzoic acid
• Synonyms: 4-(4-Carboxybenzyl)-2H-1,4-benzoxazin-3(4H)-one; 4-[(2,3-Dihydro-3-oxo-4H-1,4-benzoxazin-4-yl)methyl]benzoic acid; 4-[(3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)methyl]benzoic acid; 4-((3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)methyl)benzoic acid; 4-[(2,3-二氢-3-羰基-4H-1,4-苯并嗪-4-基)甲基]苯甲酸

Database IDs

• CAS Number: 857492-98-9
• MDL Number: MFCD00269588
• PubChem SID: 162078298
• PubChem CID: 1659722

CALCULATED PROPERTIES

• Acid pKa: 4.0651507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55369544
• LogD (pH = 7.4): -1.1197815
• Log P: 2.000736
• Molar Refractivity: 75.8098 cm^3
• Polarizability: 28.930576 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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