![CAS 872319-77-2 [2-[(DIFLUOROMETHYL)THIO]-1H-BENZIMIDAZOL-1-YL]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0279961.gif)
CAS RN: 872319-77-2
[2-[(DIFLUOROMETHYL)THIO]-1H-BENZIMIDAZOL-1-YL]ACETIC ACID
- Product code: SSC-196967
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
872319-77-2 / 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetic acid
Basic Information
CAS
872319-77-2
Multi CAS
No
Molecular Formula
C10F2H8N2O2S
Molecular Weight
258.250000
Exact Mass
258.027455
InChI
InChI=1S/C10H8F2N2O2S/c11-9(12)17-10-13-6-3-1-2-4-7(6)14(10)5-8(15)16/h1-4,9H,5H2,(H,15,16)
InChIKey
TXUMAFOETBCQGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.23
TPSA
55.12
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.9
Consensus LogP
2.5
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
3-aMino-N-(4-((4-ethylpiperazin-1-yl)Methyl)-3-(trifluoroMethyl)phenyl)-4-MethylbenzaMide
- CAS RN: 872332-67-7
- Product Code: SSC-196972
-
AMINO-PEG12-T-BUTYL ESTER
- CAS RN: 872340-65-3
- Product Code: starshine_CAS872340-65-3
- Purity/Analytical method: >99.0%
-
-
-
6-Methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester
- CAS RN: 872355-54-9
- Product Code: SSC-196977
-
1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, 6-methyl-
- CAS RN: 872355-55-0
- Product Code: SSC-196978
![CAS 872341-95-2 4′-borono-[1,1′-biphenyl]-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/872341-95-2.gif)
![CAS 872355-54-9 6-Methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/872355-54-9.gif)
![CAS 872355-55-0 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, 6-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/872355-55-0.gif)