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CAS 4812-45-7 3-CHLORO-5-NITRO-1H-INDAZOLE molecular structure lightbox
CAS RN: 4812-45-7

3-CHLORO-5-NITRO-1H-INDAZOLE

  • Product code: SSC-155090
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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: 1g, 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 4812-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

4812-45-7 / 3-chloro-5-nitro-2H-indazole

Standard CAS: 4812-45-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4812-45-7
Multi CAS
Yes
Molecular Formula
C7H4CLN3O2
Molecular Weight
197.580000
Exact Mass
196.999204
InChI
InChI=1S/C7H4ClN3O2/c8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1-3H,(H,9,10)
InChIKey
UOWPRWCAMGTPHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.76
TPSA
71.82

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.3
Consensus LogP
2.1
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

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

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