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CAS 112559-81-6 4-(4-(4-Nitrophenyl)-1-piperazinyl)phenol molecular structure lightbox
CAS RN: 112559-81-6

4-(4-(4-Nitrophenyl)-1-piperazinyl)phenol

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250420 100g In stock Shanghai, Shenzhen Inquiry
Batchno.20250131 10g In stock Shanghai, Chengdu Inquiry
Batchno.20250513 25g In stock Shanghai Inquiry
Batchno.20260123 5g In stock Shanghai, Shenzhen, Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250331 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS112559-81-6
  • Purity/Analytical Methods: >99.0%
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112559-81-6 / 4-[4-(4-nitrophenyl)piperazin-1-yl]phenol

4-(4-(4-Nitrophenyl)-1-piperazinyl)phenol | 4-[4-(4-nitrophenyl)-1-piperazinyl]phenol | Phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]-

Standard CAS: 112559-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112559-81-6
Multi CAS
No
Molecular Formula
C16H17N3O3
Molecular Weight
299.320000
Exact Mass
299.126991
SMILES
C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)O
InChI
InChI=1S/C16H17N3O3/c20-16-7-5-14(6-8-16)18-11-9-17(10-12-18)13-1-3-15(4-2-13)19(21)22/h1-8,20H,9-12H2
InChIKey
BNHYDULILNJFFY-UHFFFAOYSA-N
Synonyms
4-(4-(4-Nitrophenyl)-1-piperazinyl)phenol 4-[4-(4-nitrophenyl)-1-piperazinyl]phenol Phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]- 5KE8XH28SR Phenol, 4-(4-(4-nitrophenyl)-1-piperazinyl)-

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.63
TPSA
69.85

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
3.1
Consensus LogP
2.68
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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