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CAS 1799733-46-2 3-chloro-2-(1,1-difluorobut-3-enyl)-6-methoxyquinoxaline molecular structure lightbox
CAS RN: 1799733-46-2

3-chloro-2-(1,1-difluorobut-3-enyl)-6-methoxyquinoxaline

  • Product code: SSC-080337
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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 1799733-46-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1799733-46-2 / 3-chloro-2-(1,1-difluorobut-3-enyl)-6-methoxyquinoxaline

Standard CAS: 1799733-46-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1799733-46-2
Multi CAS
No
Molecular Formula
C13H11ClF2N2O
Molecular Weight
284.690000
Exact Mass
284.052797
SMILES
COC1=CC2=C(C=C1)N=C(C(=N2)Cl)C(CC=C)(F)F
InChI
InChI=1S/C13H11ClF2N2O/c1-3-6-13(15,16)11-12(14)18-10-7-8(19-2)4-5-9(10)17-11/h3-5,7H,1,6H2,2H3
InChIKey
BPSVWHVEZIDAHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
69.81
TPSA
35.01

LogP / Solubility

WLOGP
3.96
MLOGP
3.49
XLogP3
3.7
Consensus LogP
3.72
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website. Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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