CAS RN: 871673-11-9
4-(3-BROMO-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER
- Product code: SSC-196802
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, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
871673-11-9 / ethyl 4-(3-bromophenyl)-1,3-thiazole-2-carboxylate
Basic Information
CAS
871673-11-9
Multi CAS
Yes
Molecular Formula
BC12H10O2RnS
Molecular Weight
312.180000
Exact Mass
310.961560
InChI
InChI=1S/C12H10BrNO2S/c1-2-16-12(15)11-14-10(7-17-11)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
InChIKey
NQWDLNQDIXUKNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.21
TPSA
39.19
LogP / Solubility
WLOGP
3.75
MLOGP
3.31
XLogP3
3.9
Consensus LogP
3.65
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
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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