2-[2-(methylamino)acetamido]benzoic acid hydrochloride

• ChemBase ID: 233925
• Molecular Formular: C10H13ClN2O3
• Molecular Mass: 244.67482
• Monoisotopic Mass: 244.06146997
• SMILES: c1(c(NC(=O)CNC)cccc1)C(=O)O.Cl
• Canonical SMILES: CNCC(=O)Nc1ccccc1C(=O)O.Cl
• InChI: InChI=1S/C10H12N2O3.ClH/c1-11-6-9(13)12-8-5-3-2-4-7(8)10(14)15;/h2-5,11H,6H2,1H3,(H,12,13)(H,14,15);1H
• InChIKey: XDYUTICSOITAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylamino)acetamido]benzoic acid hydrochloride
• IUPAC Traditional name: 2-[2-(methylamino)acetamido]benzoic acid hydrochloride
• Synonyms: 2-{[(methylamino)acetyl]amino}benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD07286910
• PubChem SID: 164289835
• PubChem CID: 18778096

CALCULATED PROPERTIES

• Acid pKa: 3.4902267
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4468615
• LogD (pH = 7.4): -1.4752802
• Log P: -1.4453843
• Molar Refractivity: 56.3115 cm^3
• Polarizability: 20.934843 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.011

Product Information

• Purity: 95%
• Salt Data: HCl