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

• ChemBase ID: 31615
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1(C(=O)O)c(OCCCN2CCOCC2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OCCCN1CCOCC1
• InChI: InChI=1S/C14H19NO4/c16-14(17)12-4-1-2-5-13(12)19-9-3-6-15-7-10-18-11-8-15/h1-2,4-5H,3,6-11H2,(H,16,17)
• InChIKey: CHFCPJJNLSBMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(morpholin-4-yl)propoxy]benzoic acid
• IUPAC Traditional name: 2-[3-(morpholin-4-yl)propoxy]benzoic acid
• Synonyms: 2-(3-Morpholin-4-yl-propoxy)-benzoic acid

Database IDs

• MDL Number: MFCD09039915
• PubChem SID: 160994922
• PubChem CID: 17606958

CALCULATED PROPERTIES

• Molar Refractivity: 71.7364 cm^3
• Polarizability: 27.731619 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.595129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3152486
• LogD (pH = 7.4): -1.7019583
• Log P: -1.3179079

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false