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CAS RN: 380569-47-1
2-(3,4-DIMETHYL-5-NITRO-BENZENESULFONYLAMINO)-BENZOIC ACID
- Product code: SSC-145547
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 |
380569-47-1 / 2-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]benzoic acid
Basic Information
CAS
380569-47-1
Multi CAS
No
Molecular Formula
C15H14N2O6S
Molecular Weight
350.300000
Exact Mass
350.057257
InChI
InChI=1S/C15H14N2O6S/c1-9-7-11(8-14(10(9)2)17(20)21)24(22,23)16-13-6-4-3-5-12(13)15(18)19/h3-8,16H,1-2H3,(H,18,19)
InChIKey
SMERULCGQGCLRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.78
TPSA
126.61
LogP / Solubility
WLOGP
2.71
MLOGP
2.4
XLogP3
3.1
Consensus LogP
2.74
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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