CAS RN: 850567-96-3
4-(METHOXYCARBONYLAMINO)BENZENEBORONIC ACID
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-192998
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
850567-96-3 / [4-(methoxycarbonylamino)phenyl]boronic acid
Basic Information
CAS
850567-96-3
Multi CAS
No
Molecular Formula
BC8H10NO4
Molecular Weight
194.980000
Exact Mass
195.070288
InChI
InChI=1S/C8H10BNO4/c1-14-8(11)10-7-4-2-6(3-5-7)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey
ROAKVYQVTMOEGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
52.3
TPSA
78.79
LogP / Solubility
WLOGP
-0.46
MLOGP
-0.4
XLogP3
-0.46
Consensus LogP
-0.44
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.79
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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