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

• ChemBase ID: 18750
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(c1ccc(cc1)OCCN1CCOCC1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCN1CCOCC1
• InChI: InChI=1S/C13H17NO4/c15-13(16)11-1-3-12(4-2-11)18-10-7-14-5-8-17-9-6-14/h1-4H,5-10H2,(H,15,16)
• InChIKey: MTTBXKVGISPBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(morpholin-4-yl)ethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-(morpholin-4-yl)ethoxy]benzoic acid
• Synonyms: 4-(2-morpholinoethoxy)benzoic acid; 4-(2-Morpholin-4-yl-ethoxy)-benzoic acid

Database IDs

• CAS Number: 134599-45-4
• MDL Number: MFCD06797240
• PubChem SID: 160982057
• PubChem CID: 6504232

CALCULATED PROPERTIES

• Acid pKa: 4.153736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95028764
• LogD (pH = 7.4): -1.6087259
• Log P: -0.9692518
• Molar Refractivity: 66.871 cm^3
• Polarizability: 25.894447 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