N-(2-aminoethyl)morpholine-4-carboxamide; oxalic acid

• ChemBase ID: 291197
• Molecular Formular: C9H17N3O6
• Molecular Mass: 263.24778
• Monoisotopic Mass: 263.11173528
• SMILES: O=C(N1CCOCC1)NCCN.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCNC(=O)N1CCOCC1
• InChI: InChI=1S/C7H15N3O2.C2H2O4/c8-1-2-9-7(11)10-3-5-12-6-4-10;3-1(4)2(5)6/h1-6,8H2,(H,9,11);(H,3,4)(H,5,6)
• InChIKey: FMVSRINQKOORMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)morpholine-4-carboxamide; oxalic acid
• IUPAC Traditional name: N-(2-aminoethyl)morpholine-4-carboxamide; oxalic acid
• Synonyms: N-(2-Aminoethyl)morpholine-4-carboxamide oxalate

Database IDs

• CAS Number: 154467-16-0
• MDL Number: MFCD11113112
• PubChem SID: 180676728
• PubChem CID: 46856355

CALCULATED PROPERTIES

• Acid pKa: 15.394002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6498156
• LogD (pH = 7.4): -3.455029
• Log P: -1.70829
• Molar Refractivity: 44.857 cm^3
• Polarizability: 17.506388 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%