3-methoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzoic acid

• ChemBase ID: 228369
• Molecular Formular: C14H17NO6
• Molecular Mass: 295.28788
• Monoisotopic Mass: 295.10558727
• SMILES: C(=O)(N1CCOCC1)COc1c(cc(C(=O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C14H17NO6/c1-19-12-8-10(14(17)18)2-3-11(12)21-9-13(16)15-4-6-20-7-5-15/h2-3,8H,4-7,9H2,1H3,(H,17,18)
• InChIKey: GKPUCROOEMQHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzoic acid
• IUPAC Traditional name: 3-methoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzoic acid
• Synonyms: 3-Methoxy-4-(2-morpholin-4-yl-2-oxo-ethoxy)-benzoic acid

Database IDs

• MDL Number: MFCD03651695
• PubChem SID: 164284279
• PubChem CID: 2363825

CALCULATED PROPERTIES

• Acid pKa: 4.126855
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1727607
• LogD (pH = 7.4): -2.8664873
• Log P: 0.21537857
• Molar Refractivity: 73.0153 cm^3
• Polarizability: 28.200502 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.976

Product Information

• Purity: 95%