CAS 74852-61-2 1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine (HCID 5134657)

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Basic information

CAS: 74852-61-2
Standard SMILES: COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: AVCKOFMRPAJEPN-UHFFFAOYSA-N
Molecular formula: C17H19N3O3
Average molar mass: 313.35 g/mol
Monoisotopic mass: 313.14264147

Names & identifiers

Preferred name: 1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine
IUPAC: 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine
English name: 1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine
Molecular formula: C17H19N3O3
Molecular weight: 313.35

Names & synonyms

1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine74852-61-2Piperazine, 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-DTXSID50408653RefChem:74519DTXCID00359505616-145-31-(4-Methyloxy-phenyl)-4-(4-nitro-phenyl)-piperazineMFCD01604435Posaconazole Impurity 183Oprea1_198905C2AR3479AC

Show more names

Posaconazole SM2-Z61-(4-METHOXYPHENYL)-4-ITROPHENYL)PIPERAZINE1-(4-Methoxyphonyl)-4-(4-Nitrophenyl)Piperazine1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine-1PIPERAZINE,1-(4-METHOXYPHENYL)-4-(4-NITROPHENYL)-1-(4-methoxyphenyl)-4-(4-Nitrophenyl)Piperazine (IT-1)1-(-4-Methoxy Phenyl)-4-(-4-Nitro Phenyl) Piperazine (Nitro)1-(4-Methoxyphenyl)-4-(4 -nitrophenyl) piperazine (IT – I)-S

SCHEMBL2550023AVCKOFMRPAJEPN-UHFFFAOYSA-NItraconazole Methoxy Nitro ImpurityAKOS001131144AC-10977BS-49350SY290745DB-049834

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 61.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 377

Physicochemical properties

Melting point: 189 · 189-190 °C
Boiling point: 515.7 · 515.7±50.0 °C(Predicted)
Density: 1.239 · 1.239±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 6.17 · 6.17±0.40(Predicted)
color: Yellow to Dark Brown
Water Solubility: 36.9 μg/L · 36.9μg/L at 20℃
InChI: InChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3
InChIKey: AVCKOFMRPAJEPN-UHFFFAOYSA-N
SMILES: N1(C2=CC=C(OC)C=C2)CCN(C2=CC=C([N+]([O-])=O)C=C2)CC1
LogP: 3.4 at · 3.4 at 20℃
CAS DataBase Reference: 74852 · 74852-61-2(CAS DataBase Reference)