![CAS 701253-01-2 3-[(ISOPROPYLAMINO)SULFONYL]-4-METHOXYBENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2101419.gif)
CAS RN: 701253-01-2
3-[(ISOPROPYLAMINO)SULFONYL]-4-METHOXYBENZOIC ACID
- Product code: SSC-179933
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 | Hong Kong | Inquiry |
701253-01-2 / 4-methoxy-3-(propan-2-ylsulfamoyl)benzoic acid
Basic Information
CAS
701253-01-2
Multi CAS
No
Molecular Formula
C11H15NO5S
Molecular Weight
273.310000
Exact Mass
273.067094
InChI
InChI=1S/C11H15NO5S/c1-7(2)12-18(15,16)10-6-8(11(13)14)4-5-9(10)17-3/h4-7,12H,1-3H3,(H,13,14)
InChIKey
PKEODVXQCNEPJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.41
TPSA
92.7
LogP / Solubility
WLOGP
1.08
MLOGP
0.96
XLogP3
1.2
Consensus LogP
1.08
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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