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CAS 850589-39-8 3-CHLORO-4-(N-METHYLCARBAMOYL)BENZENEBORONIC ACID molecular structure lightbox
CAS RN: 850589-39-8

3-CHLORO-4-(N-METHYLCARBAMOYL)BENZENEBORONIC ACID

  • Product code: SSC-193043
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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 850589-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

850589-39-8 / [3-chloro-4-(methylcarbamoyl)phenyl]boronic acid

Standard CAS: 850589-39-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850589-39-8
Multi CAS
Yes
Molecular Formula
C8H9BCLNO3
Molecular Weight
213.430000
Exact Mass
213.036401
InChI
InChI=1S/C8H9BClNO3/c1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2-4,13-14H,1H3,(H,11,12)
InChIKey
UDPDTEGKPHZNES-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
3
H-bond donors
3
Molar refractivity
54.67
TPSA
69.56

LogP / Solubility

WLOGP
-0.62
MLOGP
-0.54
XLogP3
-0.62
Consensus LogP
-0.59
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.77
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)
-4.46

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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