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CAS 1072951-54-2 2,6-Dichloropyridine-4-boronicacid molecular structure lightbox
CAS RN: 1072951-54-2

2,6-Dichloropyridine-4-boronicacid

  • Product code: SSC-008806
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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 1072951-54-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

1072951-54-2 / (2,6-dichloro-4-pyridinyl)boronic acid

2,6-DICHLOROPYRIDINE-4-BORONIC ACID | RefChem:445482 | 801-144-4

Standard CAS: 1072951-54-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072951-54-2
Multi CAS
No
Molecular Formula
C5H4BCl2NO2
Molecular Weight
191.810000
Exact Mass
190.971214
SMILES
B(C1=CC(=NC(=C1)Cl)Cl)(O)O
InChI
InChI=1S/C5H4BCl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2,10-11H
InChIKey
JFUQZFQJFYZZGY-UHFFFAOYSA-N
Synonyms
2,6-DICHLOROPYRIDINE-4-BORONIC ACID RefChem:445482 801-144-4 (2,6-Dichloropyridin-4-yl)boronic acid 2,6-Dichloropyridine-4-boronicacid

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.08
TPSA
53.35

LogP / Solubility

WLOGP
0.07
MLOGP
0.06
XLogP3
0.07
Consensus LogP
0.07
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.08
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)
-3.84

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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