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

• ChemBase ID: 311839
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: N1(C(=O)COc2ccc(C(=O)O)cc2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H15NO5/c15-12(14-5-7-18-8-6-14)9-19-11-3-1-10(2-4-11)13(16)17/h1-4H,5-9H2,(H,16,17)
• InChIKey: VUDMMHFGDHPFSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(morpholin-4-yl)-2-oxoethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-(morpholin-4-yl)-2-oxoethoxy]benzoic acid
• Synonyms: 4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid

Database IDs

• CAS Number: 29936-96-7
• MDL Number: MFCD05039658

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80479544
• LogD (pH = 7.4): -2.5529418
• Log P: 0.37304983
• Molar Refractivity: 66.5521 cm^3
• Polarizability: 25.644966 Å^3
• Polar Surface Area: 76.07 Å^2