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: 100g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
656-53-1 / 2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
Basic Information
CAS
656-53-1
Multi CAS
Yes
Molecular Formula
C8H11NO2S
Molecular Weight
185.250000
Exact Mass
185.051050
InChI
InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3
InChIKey
CRTCWNPLKVVXIX-UHFFFAOYSA-N
Physical Properties
Melting Point
131 °C
Boiling Point
117.00 to 118.00 °C. @ 6.00 mm Hg
Density
1.145-1.149
Physical Description
Solid
Colourless to yellow liquid; meaty odour
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
47.19
TPSA
39.19
LogP / Solubility
WLOGP
1.56
MLOGP
1.37
XLogP3
1.4
Consensus LogP
1.44
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
3-Hydroxy-4-methyl-2(3H)-thiazolethione [for Source of Alkyl Radical]
- CAS RN: 49762-08-5
- Product Code: SSC-156043
-
-
-
-
![CAS 49762-08-5 3-Hydroxy-4-methyl-2(3H)-thiazolethione [for Source of Alkyl Radical] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/h0902-jpgcontextbwfzdgvyfhjvb3r8mzy3nzd8aw1hz2uvanblz3xom2ivadzhlzg5mza5njg0mdm5otgvsda5mdiuanbnfgmwmme0odblzdewyjq0zdy5mgu5zjriotdlyjc4zwvizjkwytawztc2ngeynzk1mguxytuwotrinzc5mdaynjq.jpeg)
