4-(2-methoxyacetyl)-1,4-oxazepane-6-carboxylic acid

• ChemBase ID: 62734
• Molecular Formular: C9H15NO5
• Molecular Mass: 217.2191
• Monoisotopic Mass: 217.09502259
• SMILES: N1(C(=O)COC)CC(C(=O)O)COCC1
• Canonical SMILES: COCC(=O)N1CCOCC(C1)C(=O)O
• InChI: InChI=1S/C9H15NO5/c1-14-6-8(11)10-2-3-15-5-7(4-10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: BSUMQJRNEZBWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyacetyl)-1,4-oxazepane-6-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyacetyl)-1,4-oxazepane-6-carboxylic acid
• Synonyms: 4-(2-Methoxy-acetyl)-[1,4]oxazepane-6-carboxylic acid

Database IDs

• MDL Number: MFCD19691645
• PubChem SID: 162028473
• PubChem CID: 66510042

CALCULATED PROPERTIES

• Acid pKa: 4.1186166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.704233
• LogD (pH = 7.4): -4.395389
• Log P: -1.3082451
• Molar Refractivity: 50.6281 cm^3
• Polarizability: 19.872002 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false