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CAS 1698-25-5 1-DIPHENYLMETHYL-4-NITROSOPIPERAZINE molecular structure lightbox
CAS RN: 1698-25-5

1-DIPHENYLMETHYL-4-NITROSOPIPERAZINE

  • Product code: SSC-074394
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1698-25-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1698-25-5 / 1-benzhydryl-4-nitrosopiperazine

Standard CAS: 1698-25-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1698-25-5
Multi CAS
No
Molecular Formula
C17H19N3O
Molecular Weight
281.350000
Exact Mass
281.152812
SMILES
C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)N=O
InChI
InChI=1S/C17H19N3O/c21-18-20-13-11-19(12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14H2
InChIKey
JRCPMCWNPCUSKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
83.67
TPSA
35.91

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
3.2
Consensus LogP
3
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
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)
-2.25

Drug-likeness / Medicinal Chemistry

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

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