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

• ChemBase ID: 273811
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: N1(C(C(=O)O)C(C)C)CCOCC1.Cl
• Canonical SMILES: CC(C(C(=O)O)N1CCOCC1)C.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-7(2)8(9(11)12)10-3-5-13-6-4-10;/h7-8H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: QPPAUSAJZFIQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785560
• PubChem SID: 164329721
• PubChem CID: 53529088

CALCULATED PROPERTIES

• Acid pKa: 3.2961283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5372342
• LogD (pH = 7.4): -1.8971652
• Log P: -1.5369085
• Molar Refractivity: 48.6367 cm^3
• Polarizability: 19.342733 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.255

Product Information

• Purity: 95%