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CAS 850567-30-5 3-(4-METHYLPIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 850567-30-5

3-(4-METHYLPIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID

  • Product code: SSC-192986
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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: 5g
  • 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 850567-30-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

850567-30-5 / [3-(4-methylpiperidine-1-carbonyl)phenyl]boronic acid

Standard CAS: 850567-30-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850567-30-5
Multi CAS
Yes
Molecular Formula
BC13H18NO3
Molecular Weight
247.100000
Exact Mass
247.137974
InChI
InChI=1S/C13H18BNO3/c1-10-5-7-15(8-6-10)13(16)11-3-2-4-12(9-11)14(17)18/h2-4,9-10,17-18H,5-8H2,1H3
InChIKey
KDLCYMDXPOEVCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.57
TPSA
60.77

LogP / Solubility

WLOGP
0.24
MLOGP
0.22
XLogP3
0.24
Consensus LogP
0.23
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-4.06

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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