(2-hydroxy-3-methoxypropyl)(methyl)amine; oxalic acid

• ChemBase ID: 257586
• Molecular Formular: C7H15NO6
• Molecular Mass: 209.1971
• Monoisotopic Mass: 209.08993721
• SMILES: C(=O)(C(=O)O)O.C(O)(CNC)COC
• Canonical SMILES: OC(=O)C(=O)O.CNCC(COC)O
• InChI: InChI=1S/C5H13NO2.C2H2O4/c1-6-3-5(7)4-8-2;3-1(4)2(5)6/h5-7H,3-4H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: OEPPYKVAWWNTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-3-methoxypropyl)(methyl)amine; oxalic acid
• IUPAC Traditional name: (2-hydroxy-3-methoxypropyl)(methyl)amine; oxalic acid
• Synonyms: 1-methoxy-3-(methylamino)propan-2-ol oxalate

Database IDs

• MDL Number: MFCD11505496
• PubChem SID: 164313496
• PubChem CID: 42951333

CALCULATED PROPERTIES

• Acid pKa: 14.108853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0667424
• LogD (pH = 7.4): -3.1243775
• Log P: -0.87018895
• Molar Refractivity: 31.6994 cm^3
• Polarizability: 12.789923 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): -1.193

Product Information

• Purity: 95%