[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanol

• ChemBase ID: 44628
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c1c(c(cc(c1)[N+](=O)[O-])CO)N1CCN(CC1)C
• Canonical SMILES: OCc1cc(ccc1N1CCN(CC1)C)[N+](=O)[O-]
• InChI: InChI=1S/C12H17N3O3/c1-13-4-6-14(7-5-13)12-3-2-11(15(17)18)8-10(12)9-16/h2-3,8,16H,4-7,9H2,1H3
• InChIKey: WUDXWASLGUZIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanol
• IUPAC Traditional name: [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanol
• Synonyms: [2-(4-Methylpiperazino)-5-nitrophenyl]methanol

Database IDs

• MDL Number: MFCD09972261
• PubChem SID: 162049391
• PubChem CID: 25918812

CALCULATED PROPERTIES

• Acid pKa: 14.585802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82385457
• LogD (pH = 7.4): 0.7841897
• Log P: 1.1010437
• Molar Refractivity: 70.6773 cm^3
• Polarizability: 25.813778 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%