4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}benzoic acid

• ChemBase ID: 61683
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(C[C@@H](O[C@@H](C1)C)C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-10-7-15(8-11(2)18-10)9-12-3-5-13(6-4-12)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)/t10-,11+
• InChIKey: PDXOUFOUVXIPDL-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}benzoic acid
• Synonyms: 4-{[cis-2,6-dimethylmorpholin-4-yl]methyl}benzoic acid; 4-{[cis-2,6-Dimethylmorpholin-4-yl]methyl}-benzoic acid

Database IDs

• MDL Number: MFCD20232916
• PubChem SID: 162027424
• PubChem CID: 27351779

CALCULATED PROPERTIES

• Acid pKa: 3.61421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49843267
• LogD (pH = 7.4): -0.6423105
• Log P: -0.5003768
• Molar Refractivity: 69.769 cm^3
• Polarizability: 27.029877 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%