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 |
850568-74-0 / (3-sulfamoylphenyl)boronic acid
Basic Information
CAS
850568-74-0
Multi CAS
No
Molecular Formula
BC6H8NO4S
Molecular Weight
201.010000
Exact Mass
201.026709
InChI
InChI=1S/C6H8BNO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,(H2,8,11,12)
InChIKey
PMNJSWJJYWZLHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
47.64
TPSA
100.62
LogP / Solubility
WLOGP
-1.99
MLOGP
-1.75
XLogP3
-1.99
Consensus LogP
-1.91
Log S (ESOL)
-0.04
Class (ESOL)
Very soluble
Log S (Ali)
0.23
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.44
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-5.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
4-(N,N-DIETHYLSULPHONAMIDO)BENZENEBORONIC ACID
- CAS RN: 850568-76-2
- Product Code: SSC-193036
-
4-(2-HYDROXYETHYLSULFAMOYL)PHENYLBORONIC ACID
- CAS RN: 850568-77-3
- Product Code: SSC-193037
-
3-(PROPOXYCARBONYL)PHENYLBORONIC ACID
- CAS RN: 850568-78-4
- Product Code: starshine_CAS850568-78-4
- Purity/Analytical method: >99.0%
-
-
