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CAS 850568-22-8 4-(2-(DIMETHYLAMINO)ETHYLCARBAMOYL)PHENYLBORONIC ACID, HCL molecular structure lightbox
CAS RN: 850568-22-8

4-(2-(DIMETHYLAMINO)ETHYLCARBAMOYL)PHENYLBORONIC ACID, HCL

  • Product code: SSC-193012
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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: ＞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 850568-22-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

850568-22-8 / [4-[2-(dimethylamino)ethylcarbamoyl]phenyl]boronic acid;hydrochloride

Standard CAS: 850568-22-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850568-22-8
Multi CAS
No
Molecular Formula
C11H18BCLN2O3
Molecular Weight
272.540000
Exact Mass
272.109900
InChI
InChI=1S/C11H17BN2O3.ClH/c1-14(2)8-7-13-11(15)9-3-5-10(6-4-9)12(16)17;/h3-6,16-17H,7-8H2,1-2H3,(H,13,15);1H
InChIKey
UJXAREBBWZJMPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
74.4
TPSA
72.8

LogP / Solubility

WLOGP
-0.92
MLOGP
-0.8
XLogP3
-0.92
Consensus LogP
-0.88
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
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)
-5.04

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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