![CAS 851468-02-5 [[1-(2-METHYLPHENYL)-1H-IMIDAZOL-2-YL]THIO]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2358279.gif)
CAS RN: 851468-02-5
[[1-(2-METHYLPHENYL)-1H-IMIDAZOL-2-YL]THIO]ACETIC ACID
- Product code: SSC-193307
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: 0.25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
851468-02-5 / 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid
Basic Information
CAS
851468-02-5
Multi CAS
No
Molecular Formula
C12H12N2O2S
Molecular Weight
248.300000
Exact Mass
248.061949
InChI
InChI=1S/C12H12N2O2S/c1-9-4-2-3-5-10(9)14-7-6-13-12(14)17-8-11(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKey
LTJFBTXRNIOGNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.66
TPSA
55.12
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.5
Consensus LogP
2.31
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly 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)
-2.56
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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