4-ethoxy-3-(morpholin-4-yl)benzoic acid

• ChemBase ID: 31712
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(N2CCOCC2)cc(C(=O)O)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-2-18-12-4-3-10(13(15)16)9-11(12)14-5-7-17-8-6-14/h3-4,9H,2,5-8H2,1H3,(H,15,16)
• InChIKey: WXEYRTJZXGWZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 4-ethoxy-3-(morpholin-4-yl)benzoic acid
• Synonyms: 4-Ethoxy-3-morpholin-4-yl-benzoic acid

Database IDs

• MDL Number: MFCD11053228
• PubChem SID: 160995019
• PubChem CID: 17607996

CALCULATED PROPERTIES

• Acid pKa: 5.040177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1307253
• LogD (pH = 7.4): -0.613774
• Log P: 1.7195088
• Molar Refractivity: 68.0291 cm^3
• Polarizability: 25.52176 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false