2-(methylamino)-N-(pyridin-3-ylmethyl)acetamide; oxalic acid

• ChemBase ID: 120904
• Molecular Formular: C11H15N3O5
• Molecular Mass: 269.2539
• Monoisotopic Mass: 269.1011706
• SMILES: C(=O)(C(=O)O)O.C(=O)(NCc1cnccc1)CNC
• Canonical SMILES: OC(=O)C(=O)O.CNCC(=O)NCc1cccnc1
• InChI: InChI=1S/C9H13N3O.C2H2O4/c1-10-7-9(13)12-6-8-3-2-4-11-5-8;3-1(4)2(5)6/h2-5,10H,6-7H2,1H3,(H,12,13);(H,3,4)(H,5,6)
• InChIKey: WOVGSMFLJWWPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(pyridin-3-ylmethyl)acetamide; oxalic acid
• IUPAC Traditional name: 2-(methylamino)-N-(pyridin-3-ylmethyl)acetamide; oxalic acid
• Synonyms: 2-(methylamino)-N-(pyridin-3-ylmethyl)acetamide oxalate

Database IDs

• PubChem SID: 162215257
• PubChem CID: 56762207

CALCULATED PROPERTIES

• Acid pKa: 15.060546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.834853
• LogD (pH = 7.4): -2.2066374
• Log P: -0.79136103
• Molar Refractivity: 49.9526 cm^3
• Polarizability: 19.52582 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2