1-amino-3-(morpholin-4-yl)propan-2-ol; oxalic acid

• ChemBase ID: 255137
• Molecular Formular: C9H18N2O6
• Molecular Mass: 250.24902
• Monoisotopic Mass: 250.11648631
• SMILES: C(=O)(C(=O)O)O.N1(CC(O)CN)CCOCC1
• Canonical SMILES: OC(=O)C(=O)O.NCC(CN1CCOCC1)O
• InChI: InChI=1S/C7H16N2O2.C2H2O4/c8-5-7(10)6-9-1-3-11-4-2-9;3-1(4)2(5)6/h7,10H,1-6,8H2;(H,3,4)(H,5,6)
• InChIKey: HRZLACWMFRPUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(morpholin-4-yl)propan-2-ol; oxalic acid
• IUPAC Traditional name: 1-amino-3-(morpholin-4-yl)propan-2-ol; oxalic acid
• Synonyms: 1-amino-3-morpholin-4-ylpropan-2-ol oxalate

Database IDs

• MDL Number: MFCD09971449
• PubChem SID: 164311047
• PubChem CID: 43810544

CALCULATED PROPERTIES

• Acid pKa: 14.532986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.286327
• LogD (pH = 7.4): -3.590774
• Log P: -1.4556497
• Molar Refractivity: 42.9749 cm^3
• Polarizability: 17.269913 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -1.159

Product Information

• Purity: 95%