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CAS 845885-82-7 2-(3-CHLOROPHENYL)-1,3-THIAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 845885-82-7

2-(3-CHLOROPHENYL)-1,3-THIAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-192162
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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 845885-82-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

845885-82-7 / 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylic acid

Standard CAS: 845885-82-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
845885-82-7
Multi CAS
No
Molecular Formula
C10H6CLNO2S
Molecular Weight
239.680000
Exact Mass
238.980777
InChI
InChI=1S/C10H6ClNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
InChIKey
DNSCDQVZFMLMAD-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
59.52
TPSA
50.19

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
3.1
Consensus LogP
3.02
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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)
-1.94

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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