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

• ChemBase ID: 31568
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(c1cc(OCCN2CCOCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C13H17NO4/c15-13(16)11-2-1-3-12(10-11)18-9-6-14-4-7-17-8-5-14/h1-3,10H,4-9H2,(H,15,16)
• InChIKey: VWYBZJICHYTQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 219935-32-7
• MDL Number: MFCD06797241
• PubChem SID: 160994875
• PubChem CID: 23009905

CALCULATED PROPERTIES

• Acid pKa: 3.633919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2366536
• LogD (pH = 7.4): -1.8384222
• Log P: -1.2305732
• Molar Refractivity: 66.871 cm^3
• Polarizability: 25.894976 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