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CAS 117157-62-7 Benzothiazole, 2-(1H-pyrazol-1-yl)- (9CI) molecular structure lightbox
CAS RN: 117157-62-7

Benzothiazole, 2-(1H-pyrazol-1-yl)- (9CI)

  • Product code: SSC-017006
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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
  • 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 117157-62-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

117157-62-7 / 2-pyrazol-1-yl-1,3-benzothiazole

2-(1H-pyrazol-1-yl)benzo[d]thiazole | 2-(1H-Pyrazol-1-yl)-1,3-benzothiazole | 2-pyrazol-1-yl-1,3-benzothiazole

Standard CAS: 117157-62-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117157-62-7
Multi CAS
No
Molecular Formula
C10H7N3S
Molecular Weight
201.250000
Exact Mass
201.036068
SMILES
C1=CC=C2C(=C1)N=C(S2)N3C=CC=N3
InChI
InChI=1S/C10H7N3S/c1-2-5-9-8(4-1)12-10(14-9)13-7-3-6-11-13/h1-7H
InChIKey
LKYHHJYDUIIWKK-UHFFFAOYSA-N
Synonyms
2-(1H-pyrazol-1-yl)benzo[d]thiazole 2-(1H-Pyrazol-1-yl)-1,3-benzothiazole 2-pyrazol-1-yl-1,3-benzothiazole Benzothiazole, 2-(1H-pyrazol-1-yl)- (9CI) SCHEMBL5324725

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
56.74
TPSA
30.71

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
2.7
Consensus LogP
2.45
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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)
-2.19

Drug-likeness / Medicinal Chemistry

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

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