2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoic acid hydrochloride

• ChemBase ID: 263413
• Molecular Formular: C11H22ClNO3
• Molecular Mass: 251.75028
• Monoisotopic Mass: 251.12882125
• SMILES: N1(C(C(=O)O)C(C)C)CC(OC(C1)C)C.Cl
• Canonical SMILES: CC1OC(C)CN(C1)C(C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C11H21NO3.ClH/c1-7(2)10(11(13)14)12-5-8(3)15-9(4)6-12;/h7-10H,5-6H2,1-4H3,(H,13,14);1H
• InChIKey: CEWMNYAOZNZJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoic acid hydrochloride
• Synonyms: 2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13196070
• PubChem SID: 164319323
• PubChem CID: 45792325

CALCULATED PROPERTIES

• Acid pKa: 1.8972784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98736674
• LogD (pH = 7.4): -0.9921607
• Log P: -0.9874407
• Molar Refractivity: 57.4743 cm^3
• Polarizability: 23.008774 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.783

Product Information

• Purity: 95%