3-[(2-methoxyphenyl)(methyl)amino]propanoic acid hydrochloride

• ChemBase ID: 31889
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1(N(CCC(=O)O)C)c(OC)cccc1.Cl
• Canonical SMILES: COc1ccccc1N(CCC(=O)O)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-12(8-7-11(13)14)9-5-3-4-6-10(9)15-2;/h3-6H,7-8H2,1-2H3,(H,13,14);1H
• InChIKey: YDXUISTUJPGEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)(methyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(2-methoxyphenyl)(methyl)amino]propanoic acid hydrochloride
• Synonyms: 3-[(2-Methoxy-phenyl)-methyl-amino]-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD11506632
• PubChem SID: 160995196
• PubChem CID: 46736556

CALCULATED PROPERTIES

• Acid pKa: 4.6744037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57184255
• LogD (pH = 7.4): -1.1765772
• Log P: 1.3256096
• Molar Refractivity: 57.7338 cm^3
• Polarizability: 21.87874 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false