2-(4-methylphenyl)morpholine; oxalic acid

• ChemBase ID: 76282
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: O=C(O)C(=O)O.N1CC(c2ccc(cc2)C)OCC1
• Canonical SMILES: OC(=O)C(=O)O.Cc1ccc(cc1)C1OCCNC1
• InChI: InChI=1S/C11H15NO.C2H2O4/c1-9-2-4-10(5-3-9)11-8-12-6-7-13-11;3-1(4)2(5)6/h2-5,11-12H,6-8H2,1H3;(H,3,4)(H,5,6)
• InChIKey: LJOJKVKVTFVRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)morpholine; oxalic acid
• IUPAC Traditional name: 2-(4-methylphenyl)morpholine; oxalic acid
• Synonyms: 2-(4-methylphenyl)morpholine oxalate

Database IDs

• MDL Number: MFCD04117724
• PubChem SID: 162041189
• PubChem CID: 17749810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6680969
• LogD (pH = 7.4): 1.0640968
• Log P: 1.8862827
• Molar Refractivity: 53.0919 cm^3
• Polarizability: 20.955933 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true