1-[4-(methoxymethoxy)phenyl]-4-(4-nitrophenyl)piperazine

• ChemBase ID: 173012
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1c(ccc(c1)[N+](=O)[O-])N1CCN(CC1)c1ccc(cc1)OCOC
• Canonical SMILES: COCOc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H21N3O4/c1-24-14-25-18-8-6-16(7-9-18)20-12-10-19(11-13-20)15-2-4-17(5-3-15)21(22)23/h2-9H,10-14H2,1H3
• InChIKey: YAIAQYBECSXYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methoxymethoxy)phenyl]-4-(4-nitrophenyl)piperazine
• IUPAC Traditional name: 1-[4-(methoxymethoxy)phenyl]-4-(4-nitrophenyl)piperazine
• Synonyms: 1-(4-O-Methoxymethyl-4-hydroxyphenyl)-4-(4-nitrophenyl)piperazine

Database IDs

• CAS Number: 1246819-65-7
• PubChem SID: 164228922
• PubChem CID: 56593706

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6578763
• LogD (pH = 7.4): 3.664878
• Log P: 3.6649678
• Molar Refractivity: 96.6761 cm^3
• Polarizability: 35.765007 Å^3
• Polar Surface Area: 70.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - M264320

Intermediate in the production of Posaconazole.