2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)acetic acid

• ChemBase ID: 250015
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1(C(=O)CCOc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CCOc2c1cccc2
• InChI: InChI=1S/C11H11NO4/c13-10-5-6-16-9-4-2-1-3-8(9)12(10)7-11(14)15/h1-4H,5-7H2,(H,14,15)
• InChIKey: OYMZHBMBZJIIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-5-yl)acetic acid
• IUPAC Traditional name: (4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetic acid
• Synonyms: (4-oxo-3,4-dihydro-1,5-benzoxazepin-5(2H)-yl)acetic acid

Database IDs

• MDL Number: MFCD07339053
• PubChem SID: 164305925
• PubChem CID: 4962868

CALCULATED PROPERTIES

• Acid pKa: 3.6389706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5240734
• LogD (pH = 7.4): -2.995364
• Log P: 0.33367604
• Molar Refractivity: 54.725 cm^3
• Polarizability: 21.26851 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.024

Product Information

• Purity: 95%