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CAS 491879-29-9 Boronic acid, [(1E)-3-chloro-1-propenyl]- molecular structure lightbox
CAS RN: 491879-29-9

Boronic acid, [(1E)-3-chloro-1-propenyl]-

  • Product code: SSC-155568
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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: ≥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 491879-29-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

491879-29-9 / 3-chloroprop-1-enylboronic acid

Standard CAS: 491879-29-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
491879-29-9
Multi CAS
Yes
Molecular Formula
C3H6BCLO2
Molecular Weight
120.340000
Exact Mass
120.014937
InChI
InChI=1S/C3H6BClO2/c5-3-1-2-4(6)7/h1-2,6-7H,3H2/b2-1+
InChIKey
JMTGSXGIIONQHI-OWOJBTEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
30.05
TPSA
40.46

LogP / Solubility

WLOGP
-0.21
MLOGP
-0.19
XLogP3
-0.21
Consensus LogP
-0.2
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.51
Class (SILICOS-IT)
Very 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)
-3.6

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

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