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CAS 95849-38-0 2-Benzo[1,3]dioxol-5-yl-pyrrolidine molecular structure lightbox
CAS RN: 95849-38-0

2-Benzo[1,3]dioxol-5-yl-pyrrolidine

  • Product code: SSC-211519
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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 95849-38-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

95849-38-0 / 2-(1,3-benzodioxol-5-yl)pyrrolidine

Standard CAS: 95849-38-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
95849-38-0
Multi CAS
Yes
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
InChI
InChI=1S/C11H13NO2/c1-2-9(12-5-1)8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9,12H,1-2,5,7H2
InChIKey
RFDZPAOUCULWED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.54
TPSA
30.49

LogP / Solubility

WLOGP
1.84
MLOGP
1.62
XLogP3
1.6
Consensus LogP
1.69
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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