methyl 2-[2-(methylamino)acetamido]benzoate hydrochloride

• ChemBase ID: 247260
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: c1(c(NC(=O)CNC)cccc1)C(=O)OC.Cl
• Canonical SMILES: CNCC(=O)Nc1ccccc1C(=O)OC.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c1-12-7-10(14)13-9-6-4-3-5-8(9)11(15)16-2;/h3-6,12H,7H2,1-2H3,(H,13,14);1H
• InChIKey: IJWNHKNMVPKWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(methylamino)acetamido]benzoate hydrochloride
• IUPAC Traditional name: methyl 2-[2-(methylamino)acetamido]benzoate hydrochloride
• Synonyms: methyl 2-[2-(methylamino)acetamido]benzoate hydrochloride

Database IDs

• PubChem SID: 164303170
• PubChem CID: 11737028

CALCULATED PROPERTIES

• Acid pKa: 11.960331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3658646
• LogD (pH = 7.4): 0.33243263
• Log P: 1.3728837
• Molar Refractivity: 61.0806 cm^3
• Polarizability: 23.013725 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.029

Product Information

• Purity: 95%