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CAS 95849-35-7 5-Benzo[1,3]dioxol-5-yl-3,4-dihydro-2H-pyrrole molecular structure lightbox
CAS RN: 95849-35-7

5-Benzo[1,3]dioxol-5-yl-3,4-dihydro-2H-pyrrole

  • Product code: SSC-211518
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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 95849-35-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

95849-35-7 / 5-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-pyrrole

Standard CAS: 95849-35-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
95849-35-7
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
InChI
InChI=1S/C11H11NO2/c1-2-9(12-5-1)8-3-4-10-11(6-8)14-7-13-10/h3-4,6H,1-2,5,7H2
InChIKey
RPRANYVNLYWRGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.2
TPSA
30.82

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
1.5
Consensus LogP
1.75
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-2.46

Drug-likeness / Medicinal Chemistry

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

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