3-methoxy-2-(methylamino)propanoic acid hydrochloride

• ChemBase ID: 277932
• Molecular Formular: C5H12ClNO3
• Molecular Mass: 169.60668
• Monoisotopic Mass: 169.05057093
• SMILES: C(=O)(C(NC)COC)O.Cl
• Canonical SMILES: COCC(C(=O)O)NC.Cl
• InChI: InChI=1S/C5H11NO3.ClH/c1-6-4(3-9-2)5(7)8;/h4,6H,3H2,1-2H3,(H,7,8);1H
• InChIKey: QHKXRVGTFJAYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-(methylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 3-methoxy-2-(methylamino)propanoic acid hydrochloride
• Synonyms: 3-methoxy-2-(methylamino)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD19982460
• PubChem SID: 164333842
• PubChem CID: 53621864

CALCULATED PROPERTIES

• Acid pKa: 1.897555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0210497
• LogD (pH = 7.4): -3.0227888
• Log P: -3.0210388
• Molar Refractivity: 31.5668 cm^3
• Polarizability: 12.749567 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.777

Product Information

• Purity: 95%