2-(morpholin-4-yl)butanoic acid hydrochloride

• ChemBase ID: 31943
• Molecular Formular: C8H16ClNO3
• Molecular Mass: 209.67054
• Monoisotopic Mass: 209.08187106
• SMILES: N1(C(C(=O)O)CC)CCOCC1.Cl
• Canonical SMILES: CCC(C(=O)O)N1CCOCC1.Cl
• InChI: InChI=1S/C8H15NO3.ClH/c1-2-7(8(10)11)9-3-5-12-6-4-9;/h7H,2-6H2,1H3,(H,10,11);1H
• InChIKey: RETDNVPCGSOSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 2-(morpholin-4-yl)butanoic acid hydrochloride
• Synonyms: 2-Morpholin-4-yl-butyric acid hydrochloride

Database IDs

• MDL Number: MFCD09864526
• PubChem SID: 160995250
• PubChem CID: 46736563

CALCULATED PROPERTIES

• Acid pKa: 3.1894672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8134733
• LogD (pH = 7.4): -2.3139796
• Log P: -1.8078058
• Molar Refractivity: 44.1651 cm^3
• Polarizability: 17.513292 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false