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CAS 78502-71-3 ETHYL 2-(BROMOMETHYL)-1,3-THIAZOLE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 78502-71-3

ETHYL 2-(BROMOMETHYL)-1,3-THIAZOLE-4-CARBOXYLATE

  • Product code: SSC-187888
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 78502-71-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Shenzhen Inquiry

78502-71-3 / ethyl 2-(bromomethyl)-1,3-thiazole-4-carboxylate

Standard CAS: 78502-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78502-71-3
Multi CAS
No
Molecular Formula
BC7H8O2RnS
Molecular Weight
250.120000
Exact Mass
248.945910
InChI
InChI=1S/C7H8BrNO2S/c1-2-11-7(10)5-4-12-6(3-8)9-5/h4H,2-3H2,1H3
InChIKey
LHVYKGHESZRJJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
50.7
TPSA
39.19

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
2.1
Consensus LogP
2.09
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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