[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]azinic acid

• ChemBase ID: 65844
• Molecular Formular: C12H18N3O3
• Molecular Mass: 252.28962
• Monoisotopic Mass: 252.13481645
• SMILES: c1(cc(ccc1[N](=O)O)N1CCN(CC1)C)OC
• Canonical SMILES: COc1cc(ccc1[N](=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C12H18N3O3/c1-13-5-7-14(8-6-13)10-3-4-11(15(16)17)12(9-10)18-2/h3-4,9H,5-8H2,1-2H3,(H,16,17)
• InChIKey: PJMFASYMYKILFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]azinic acid
• IUPAC Traditional name: 2-methoxy-4-(4-methylpiperazin-1-yl)phenylazinic acid
• Synonyms: 1-(3-Methoxy-4-nitrophenyl)-4-methylpiperazine

Database IDs

• CAS Number: 761440-26-0
• MDL Number: MFCD16249532
• PubChem SID: 162031583
• PubChem CID: 56777243

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 70.4421 cm^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%