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CAS 88982-79-0 3-Isothiazolecarboxaldehyde, 4-bromo- molecular structure lightbox
CAS RN: 88982-79-0

3-Isothiazolecarboxaldehyde, 4-bromo-

  • Product code: SSC-200696
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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 88982-79-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

88982-79-0 / 4-bromo-1,2-thiazole-3-carbaldehyde

Standard CAS: 88982-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88982-79-0
Multi CAS
No
Molecular Formula
BC4H2ORnS
Molecular Weight
192.040000
Exact Mass
190.904050
InChI
InChI=1S/C4H2BrNOS/c5-3-2-8-6-4(3)1-7/h1-2H
InChIKey
RPYFJDIQHJSSRU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
35.2
TPSA
29.96

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.5
Consensus LogP
1.58
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
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)
-2.67

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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