4-ethylmorpholine-2-carboxylic acid hydrochloride

• ChemBase ID: 283127
• Molecular Formular: C7H14ClNO3
• Molecular Mass: 195.64396
• Monoisotopic Mass: 195.06622099
• SMILES: C1(C(=O)O)CN(CCO1)CC.Cl
• Canonical SMILES: CCN1CC(OCC1)C(=O)O.Cl
• InChI: InChI=1S/C7H13NO3.ClH/c1-2-8-3-4-11-6(5-8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H
• InChIKey: VJUXRLUXLJLQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylmorpholine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-ethylmorpholine-2-carboxylic acid hydrochloride
• Synonyms: 4-ethylmorpholine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20441745
• PubChem SID: 180668658
• PubChem CID: 54595624

CALCULATED PROPERTIES

• Acid pKa: 3.1092823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6877933
• LogD (pH = 7.4): -2.833822
• Log P: -2.689322
• Molar Refractivity: 39.6411 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -1.968

Product Information

• Purity: 95%