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CAS 170456-90-3 2-METHYL-5,6-DIHYDRO-4H-PYRROLO[3,4-D]THIAZOLE HYDROBROMIDE molecular structure lightbox
CAS RN: 170456-90-3

2-METHYL-5,6-DIHYDRO-4H-PYRROLO[3,4-D]THIAZOLE HYDROBROMIDE

  • Product code: SSC-075031
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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 170456-90-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

170456-90-3 / 2-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole;hydrobromide

Standard CAS: 170456-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170456-90-3
Multi CAS
No
Molecular Formula
C6H9BrN2S
Molecular Weight
221.120000
Exact Mass
219.966980
SMILES
CC1=NC2=C(S1)CNC2.Br
InChI
InChI=1S/C6H8N2S.BrH/c1-4-8-5-2-7-3-6(5)9-4;/h7H,2-3H2,1H3;1H
InChIKey
LUUICVJKBBNISU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.72
TPSA
24.92

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
1.63
Consensus LogP
1.57
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

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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