2-(morpholin-4-yl)benzoic acid

• ChemBase ID: 80753
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: N1(c2ccccc2C(=O)O)CCOCC1
• Canonical SMILES: OC(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C11H13NO3/c13-11(14)9-3-1-2-4-10(9)12-5-7-15-8-6-12/h1-4H,5-8H2,(H,13,14)
• InChIKey: XUBUJTVBAXQIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)benzoic acid
• Synonyms: 2-(morpholin-4-yl)benzoic acid; 2-morpholinobenzoic acid; 2-morpholin-4-ylbenzoic acid; 2-(4-Morpholino)benzoic acid

Database IDs

• CAS Number: 42106-48-9
• MDL Number: MFCD00527976
• PubChem SID: 162067873
• PubChem CID: 2776561

CALCULATED PROPERTIES

• Acid pKa: 4.5307217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5079852
• LogD (pH = 7.4): -1.2636236
• Log P: 1.5203722
• Molar Refractivity: 56.8173 cm^3
• Polarizability: 21.14753 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-159°C; 58 - 60°C
• Hydrophobicity(logP): 1.9

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%