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CAS 793679-02-4 1-(CHLOROACETYL)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)PYRROLIDINE molecular structure lightbox
CAS RN: 793679-02-4

1-(CHLOROACETYL)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)PYRROLIDINE

  • Product code: SSC-188552
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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 793679-02-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

793679-02-4 / 2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

Standard CAS: 793679-02-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
793679-02-4
Multi CAS
No
Molecular Formula
C14H16CLNO3
Molecular Weight
281.730000
Exact Mass
281.081871
InChI
InChI=1S/C14H16ClNO3/c15-9-14(17)16-5-1-2-11(16)10-3-4-12-13(8-10)19-7-6-18-12/h3-4,8,11H,1-2,5-7,9H2
InChIKey
RIZYPZARPUANTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
71.84
TPSA
38.77

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
2.1
Consensus LogP
2.18
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

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
2

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