CAS RN: 603122-82-3
(3-CHLORO-4-METHOXYCARBONYL)BENZENEBORONIC ACID
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-168904
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, 5g, 10g, 25g
- 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.
603122-82-3 / (3-chloro-4-methoxycarbonylphenyl)boronic acid
Basic Information
CAS
603122-82-3
Multi CAS
Yes
Molecular Formula
C8H8BCLO4
Molecular Weight
214.410000
Exact Mass
214.020417
InChI
InChI=1S/C8H8BClO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3
InChIKey
DJOMWLVGTUQULT-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
2
Molar refractivity
52.62
TPSA
66.76
LogP / Solubility
WLOGP
-0.19
MLOGP
-0.17
XLogP3
-0.19
Consensus LogP
-0.18
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.17
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
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