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CAS 850589-50-3 3-CHLORO-4-(PIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 850589-50-3

3-CHLORO-4-(PIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID

  • Product code: SSC-193044
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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: ＞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 850589-50-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

850589-50-3 / [3-chloro-4-(piperidine-1-carbonyl)phenyl]boronic acid

Standard CAS: 850589-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850589-50-3
Multi CAS
No
Molecular Formula
C12H15BCLNO3
Molecular Weight
267.520000
Exact Mass
267.083351
InChI
InChI=1S/C12H15BClNO3/c14-11-8-9(13(17)18)4-5-10(11)12(16)15-6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7H2
InChIKey
AQTGPCIHLDJZJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.03
TPSA
60.77

LogP / Solubility

WLOGP
0.65
MLOGP
0.58
XLogP3
0.65
Consensus LogP
0.63
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately 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)
-3.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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