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CAS 21160-50-9 2-(4-BROMO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 21160-50-9

2-(4-BROMO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-101077
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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 21160-50-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

21160-50-9 / 2-(4-bromophenyl)-1,3-thiazole-4-carboxylic acid

Standard CAS: 21160-50-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21160-50-9
Multi CAS
No
Molecular Formula
C10H6BrNO2S
Molecular Weight
284.130000
Exact Mass
282.930260
SMILES
C1=CC(=CC=C1C2=NC(=CS2)C(=O)O)Br
InChI
InChI=1S/C10H6BrNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
InChIKey
FSXGZVXOAJEGDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.21
TPSA
50.19

LogP / Solubility

WLOGP
3.27
MLOGP
2.89
XLogP3
3.2
Consensus LogP
3.12
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly 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)
-2.13

Drug-likeness / Medicinal Chemistry

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

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