3-(morpholin-4-yl)-4-propoxybenzoic acid

• ChemBase ID: 31715
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1(N2CCOCC2)cc(C(=O)O)ccc1OCCC
• Canonical SMILES: CCCOc1ccc(cc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-2-7-19-13-4-3-11(14(16)17)10-12(13)15-5-8-18-9-6-15/h3-4,10H,2,5-9H2,1H3,(H,16,17)
• InChIKey: KSLFQZJXFOJMAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-4-propoxybenzoic acid
• IUPAC Traditional name: 3-(morpholin-4-yl)-4-propoxybenzoic acid
• Synonyms: 3-Morpholin-4-yl-4-propoxy-benzoic acid

Database IDs

• MDL Number: MFCD11052205
• PubChem SID: 160995022
• PubChem CID: 17607999

CALCULATED PROPERTIES

• Acid pKa: 5.039815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6529793
• LogD (pH = 7.4): -0.09158894
• Log P: 2.242031
• Molar Refractivity: 72.5531 cm^3
• Polarizability: 27.354122 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false