N,N-dimethyl-2-(piperazin-1-yl)benzamide; oxalic acid

• ChemBase ID: 67799
• Molecular Formular: C15H21N3O5
• Molecular Mass: 323.34434
• Monoisotopic Mass: 323.14812079
• SMILES: C(=O)(c1c(cccc1)N1CCNCC1)N(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: CN(C(=O)c1ccccc1N1CCNCC1)C.OC(=O)C(=O)O
• InChI: InChI=1S/C13H19N3O.C2H2O4/c1-15(2)13(17)11-5-3-4-6-12(11)16-9-7-14-8-10-16;3-1(4)2(5)6/h3-6,14H,7-10H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: GLFOMWAWXONXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-(piperazin-1-yl)benzamide; oxalic acid
• IUPAC Traditional name: N,N-dimethyl-2-(piperazin-1-yl)benzamide; oxalic acid
• Synonyms: N,N-Dimethyl-2-(piperazin-1-yl)benzamide oxalate; 1-[2-(Dimethylcarbamoyl)phenyl]piperazine oxalate; N,N-Dimethyl-2-(piperazin-1-yl)benzamide ethanedioate

Database IDs

• CAS Number: 494782-69-3
• MDL Number: MFCD11869752
• PubChem SID: 162033534
• PubChem CID: 44119204

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1357317
• LogD (pH = 7.4): -0.58770317
• Log P: 0.84335375
• Molar Refractivity: 70.1138 cm^3
• Polarizability: 26.144873 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%