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CAS 80020-05-9 4-(PYRROLIDINE-1-CARBONYL)-BENZALDEHYDE molecular structure lightbox
CAS RN: 80020-05-9

4-(PYRROLIDINE-1-CARBONYL)-BENZALDEHYDE

  • Product code: SSC-189026
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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: 0.05g, 0.1g, 0.25g, 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 80020-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥95% 0 Out of Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

80020-05-9 / 4-(pyrrolidine-1-carbonyl)benzaldehyde

Standard CAS: 80020-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80020-05-9
Multi CAS
No
Molecular Formula
C12H13NO2
Molecular Weight
203.240000
Exact Mass
203.094629
InChI
InChI=1S/C12H13NO2/c14-9-10-3-5-11(6-4-10)12(15)13-7-1-2-8-13/h3-6,9H,1-2,7-8H2
InChIKey
XTXKPVXZEDERLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.97
TPSA
37.38

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.3
Consensus LogP
1.52
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.73

Drug-likeness / Medicinal Chemistry

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

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