2-methyl-3-(morpholin-4-yl)propanoic acid hydrochloride

• ChemBase ID: 14032
• Molecular Formular: C8H16ClNO3
• Molecular Mass: 209.67054
• Monoisotopic Mass: 209.08187106
• SMILES: N1(CC(C(=O)O)C)CCOCC1.Cl
• Canonical SMILES: CC(C(=O)O)CN1CCOCC1.Cl
• InChI: InChI=1S/C8H15NO3.ClH/c1-7(8(10)11)6-9-2-4-12-5-3-9;/h7H,2-6H2,1H3,(H,10,11);1H
• InChIKey: BRXVHGVQSOVEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(morpholin-4-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-methyl-3-(morpholin-4-yl)propanoic acid hydrochloride
• Synonyms: 2-methyl-3-morpholinopropanoic acid hydrochloride; 2-Methyl-3-morpholin-4-yl-propionic acid hydrochloride; 2-methyl-3-(morpholin-4-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD05884969
• PubChem SID: 160977339
• PubChem CID: 6603192

CALCULATED PROPERTIES

• Acid pKa: 3.633035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4609883
• LogD (pH = 7.4): -2.5433497
• Log P: -2.4603593
• Molar Refractivity: 44.4211 cm^3
• Polarizability: 17.513292 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.71

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl