3-(2-methoxyphenyl)morpholine; oxalic acid

• ChemBase ID: 76300
• Molecular Formular: C13H17NO6
• Molecular Mass: 283.27718
• Monoisotopic Mass: 283.10558727
• SMILES: O=C(C(=O)O)O.N1C(c2ccccc2OC)COCC1
• Canonical SMILES: OC(=O)C(=O)O.COc1ccccc1C1COCCN1
• InChI: InChI=1S/C11H15NO2.C2H2O4/c1-13-11-5-3-2-4-9(11)10-8-14-7-6-12-10;3-1(4)2(5)6/h2-5,10,12H,6-8H2,1H3;(H,3,4)(H,5,6)
• InChIKey: CJGOGHVKXIBNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)morpholine; oxalic acid
• IUPAC Traditional name: 3-(2-methoxyphenyl)morpholine; oxalic acid
• Synonyms: 2-(Morpholin-3-yl)anisole oxalate; 3-(2-Methoxyphenyl)morpholine ethane-1,2-dioate; 3-(2-Methoxyphenyl)morpholine oxalate

Database IDs

• MDL Number: MFCD04117745
• PubChem SID: 162041206
• PubChem CID: 17749825

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54492897
• LogD (pH = 7.4): 0.97574323
• Log P: 1.21519
• Molar Refractivity: 54.5139 cm^3
• Polarizability: 21.695889 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon