2-(morpholine-4-carbonyl)benzoic acid

• ChemBase ID: 21508
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)N1CCOCC1
• InChI: InChI=1S/C12H13NO4/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h1-4H,5-8H2,(H,15,16)
• InChIKey: QXNQMHHGQWNYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholine-4-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(morpholine-4-carbonyl)benzoic acid
• Synonyms: 2-(morpholin-4-ylcarbonyl)benzoic acid; 2-(4-Morpholinylcarbonyl)benzoic acid

Database IDs

• CAS Number: 73728-40-2
• MDL Number: MFCD00443953
• PubChem SID: 160984815
• PubChem CID: 52295

CALCULATED PROPERTIES

• Acid pKa: 3.655781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.131228
• LogD (pH = 7.4): -2.6124418
• Log P: 0.7103207
• Molar Refractivity: 61.2605 cm^3
• Polarizability: 22.889349 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.78

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%