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CAS 23856-20-4 1-BENZYL-5-NITRO-1H-INDAZOLE molecular structure lightbox
CAS RN: 23856-20-4

1-BENZYL-5-NITRO-1H-INDAZOLE

  • Product code: SSC-116412
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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: 5g
  • Available purity: ＞97%
  • 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 23856-20-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

23856-20-4 / 1-benzyl-5-nitroindazole

Standard CAS: 23856-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23856-20-4
Multi CAS
No
Molecular Formula
C14H11N3O2
Molecular Weight
253.260000
Exact Mass
253.085127
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2
InChI
InChI=1S/C14H11N3O2/c18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
KACWEIWGSHNESJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.93
TPSA
60.96

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
3
Consensus LogP
2.88
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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