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CAS 139670-04-5 2-Bromo-4-chlorothiazole-5-carboxylic acid molecular structure lightbox
CAS RN: 139670-04-5

2-Bromo-4-chlorothiazole-5-carboxylic acid

  • Product code: SSC-050240
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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: 0.1g
  • 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 139670-04-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

139670-04-5 / 2-bromo-4-chloro-1,3-thiazole-5-carboxylic acid

Standard CAS: 139670-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139670-04-5
Multi CAS
No
Molecular Formula
C4HBrClNO2S
Molecular Weight
242.480000
Exact Mass
240.859990
SMILES
C1(=C(N=C(S1)Br)Cl)C(=O)O
InChI
InChI=1S/C4HBrClNO2S/c5-4-7-2(6)1(10-4)3(8)9/h(H,8,9)
InChIKey
CMYDZKFYXFXGBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.78
TPSA
50.19

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
2.8
Consensus LogP
2.35
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-2.6

Drug-likeness / Medicinal Chemistry

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

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