2-[(2S)-5,5-dimethylmorpholin-2-yl]acetic acid

• ChemBase ID: 129411
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: O=C(O)C[C@@H]1OCC(NC1)(C)C
• Canonical SMILES: OC(=O)C[C@@H]1OCC(NC1)(C)C
• InChI: InChI=1S/C8H15NO3/c1-8(2)5-12-6(4-9-8)3-7(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1
• InChIKey: SEYCKMQSPUVYEF-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-5,5-dimethylmorpholin-2-yl]acetic acid
• IUPAC Traditional name: [(2S)-5,5-dimethylmorpholin-2-yl]acetic acid
• Synonyms: SCH-50911

Database IDs

• CAS Number: 160415-07-6
• PubChem SID: 162223705
• PubChem CID: 5311429
• Chemspider ID: 4470917
• IUPHAR ligand ID: 1075
• MeSH Name: SCH-50911
• Wikipedia Title: SCH-50911

CALCULATED PROPERTIES

• Acid pKa: 4.274406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4283333
• LogD (pH = 7.4): -2.4209738
• Log P: -2.4134285
• Molar Refractivity: 43.2791 cm^3
• Polarizability: 17.513292 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154.5–157 °C (hydrochloride)