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CAS 850258-89-8 5-chloro-7-nitro-1,3-benzoxazole-2-thiol molecular structure lightbox
CAS RN: 850258-89-8

5-chloro-7-nitro-1,3-benzoxazole-2-thiol

  • Product code: SSC-192910
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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: ≥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 850258-89-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

850258-89-8 / 5-chloro-7-nitro-3H-1,3-benzoxazole-2-thione

Standard CAS: 850258-89-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850258-89-8
Multi CAS
No
Molecular Formula
C7H3CLN2O3S
Molecular Weight
230.630000
Exact Mass
229.955291
InChI
InChI=1S/C7H3ClN2O3S/c8-3-1-4-6(13-7(14)9-4)5(2-3)10(11)12/h1-2H,(H,9,14)
InChIKey
MNXNEWOKLZIMFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.06
TPSA
72.07

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
2.2
Consensus LogP
2.65
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-1.96

Drug-likeness / Medicinal Chemistry

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

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