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CAS 89686-22-6 1-propyl-1H-pyrrole-2-carbaldehyde molecular structure lightbox
CAS RN: 89686-22-6

1-propyl-1H-pyrrole-2-carbaldehyde

  • Product code: SSC-201726
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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 89686-22-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

89686-22-6 / 1-propylpyrrole-2-carbaldehyde

Standard CAS: 89686-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89686-22-6
Multi CAS
No
Molecular Formula
C8H11NO
Molecular Weight
137.180000
Exact Mass
137.084064
InChI
InChI=1S/C8H11NO/c1-2-5-9-6-3-4-8(9)7-10/h3-4,6-7H,2,5H2,1H3
InChIKey
ZJVXXKFZMHRLLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
40.11
TPSA
22

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.3
Consensus LogP
1.5
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.33
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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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