3-ethyl-2-(morpholin-4-yl)pentanoic acid hydrochloride

• ChemBase ID: 281293
• Molecular Formular: C11H22ClNO3
• Molecular Mass: 251.75028
• Monoisotopic Mass: 251.12882125
• SMILES: N1(C(C(=O)O)C(CC)CC)CCOCC1.Cl
• Canonical SMILES: CCC(C(C(=O)O)N1CCOCC1)CC.Cl
• InChI: InChI=1S/C11H21NO3.ClH/c1-3-9(4-2)10(11(13)14)12-5-7-15-8-6-12;/h9-10H,3-8H2,1-2H3,(H,13,14);1H
• InChIKey: MIPGXTPPAVZVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-(morpholin-4-yl)pentanoic acid hydrochloride
• IUPAC Traditional name: 3-ethyl-2-(morpholin-4-yl)pentanoic acid hydrochloride
• Synonyms: 3-ethyl-2-(morpholin-4-yl)pentanoic acid hydrochloride

Database IDs

• MDL Number: MFCD20441609
• PubChem SID: 180666824
• PubChem CID: 54595398

CALCULATED PROPERTIES

• Acid pKa: 3.4717963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6840335
• LogD (pH = 7.4): -0.94993937
• Log P: -0.68827933
• Molar Refractivity: 57.8387 cm^3
• Polarizability: 23.008774 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.803

Product Information

• Purity: 95%