![CAS 733030-45-0 3-[5-[(DIMETHYLAMINO)SULFONYL]-1-METHYL-1H-BENZIMIDAZOL-2-YL]PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1247066.gif)
CAS RN: 733030-45-0
3-[5-[(DIMETHYLAMINO)SULFONYL]-1-METHYL-1H-BENZIMIDAZOL-2-YL]PROPANOIC ACID
- Product code: SSC-182765
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 | Shenzhen | Inquiry |
733030-45-0 / 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid
Basic Information
CAS
733030-45-0
Multi CAS
No
Molecular Formula
C13H17N3O4S
Molecular Weight
311.360000
Exact Mass
311.093977
InChI
InChI=1S/C13H17N3O4S/c1-15(2)21(19,20)9-4-5-11-10(8-9)14-12(16(11)3)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKey
TYQLURJFXMSFSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.54
TPSA
92.5
LogP / Solubility
WLOGP
0.84
MLOGP
0.75
XLogP3
0.4
Consensus LogP
0.66
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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