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CAS 957120-57-9 3-Chloro-5-(dimethylcarbamoyl)phenylboronic acid molecular structure lightbox
CAS RN: 957120-57-9

3-Chloro-5-(dimethylcarbamoyl)phenylboronic acid

  • Product code: SSC-211336
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 957120-57-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

957120-57-9 / [3-chloro-5-(dimethylcarbamoyl)phenyl]boronic acid

Standard CAS: 957120-57-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
957120-57-9
Multi CAS
Yes
Molecular Formula
C9H11BCLNO3
Molecular Weight
227.450000
Exact Mass
227.052051
InChI
InChI=1S/C9H11BClNO3/c1-12(2)9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,1-2H3
InChIKey
CBWMBTZDVFPIKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.3
TPSA
60.77

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.24
XLogP3
-0.28
Consensus LogP
-0.27
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.15
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)
-4.31

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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