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CAS 13618-90-1 1,4,5,6-tetrahydrocyclopenta[b]pyrrole molecular structure lightbox
CAS RN: 13618-90-1

1,4,5,6-tetrahydrocyclopenta[b]pyrrole

  • Product code: SSC-045088
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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 13618-90-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

13618-90-1 / 1,4,5,6-tetrahydrocyclopenta[b]pyrrole

Standard CAS: 13618-90-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13618-90-1
Multi CAS
No
Molecular Formula
C7H9N
Molecular Weight
107.150000
Exact Mass
107.073499
SMILES
C1CC2=C(C1)NC=C2
InChI
InChI=1S/C7H9N/c1-2-6-4-5-8-7(6)3-1/h4-5,8H,1-3H2
InChIKey
JRSKVYIIXZCDOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.43
H-bond donors
1
Molar refractivity
32.82
TPSA
15.79

LogP / Solubility

WLOGP
1.5
MLOGP
1.31
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
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)
-2.31

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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