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CAS 871332-93-3 4-CHLORO-3-(N-PROPYLAMINOCARBONYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 871332-93-3

4-CHLORO-3-(N-PROPYLAMINOCARBONYL)PHENYLBORONIC ACID

  • Product code: SSC-196745
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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, 5g
  • Available purity: ＞97%
  • 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 871332-93-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

871332-93-3 / [4-chloro-3-(propylcarbamoyl)phenyl]boronic acid

Standard CAS: 871332-93-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
871332-93-3
Multi CAS
Yes
Molecular Formula
C10H13BCLNO3
Molecular Weight
241.480000
Exact Mass
241.067701
InChI
InChI=1S/C10H13BClNO3/c1-2-5-13-10(14)8-6-7(11(15)16)3-4-9(8)12/h3-4,6,15-16H,2,5H2,1H3,(H,13,14)
InChIKey
XLTPPRMTVOUDFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
63.9
TPSA
69.56

LogP / Solubility

WLOGP
0.16
MLOGP
0.15
XLogP3
0.16
Consensus LogP
0.16
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-4.08

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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