CAS RN: 53101-05-6
Ethyl 4-(3-Nitrophenyl)thiazole-2-carboxylate
- Product code: SSC-160313
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: 1g, 5g, 0.25g, 0.1g
- Available purity: >97%
- Inventory rows with stock: 3
- 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.
53101-05-6 / ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
Basic Information
CAS
53101-05-6
Multi CAS
Yes
Molecular Formula
C12H10N2O4S
Molecular Weight
278.290000
Exact Mass
278.036128
InChI
InChI=1S/C12H10N2O4S/c1-2-18-12(15)11-13-10(7-19-11)8-4-3-5-9(6-8)14(16)17/h3-7H,2H2,1H3
InChIKey
ORZHIBZDQVVYKZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
70.16
TPSA
82.33
LogP / Solubility
WLOGP
2.9
MLOGP
2.56
XLogP3
3
Consensus LogP
2.82
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
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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