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CAS 23772-87-4 dicyclopropylacetaldehyde molecular structure lightbox
CAS RN: 23772-87-4

dicyclopropylacetaldehyde

  • Product code: SSC-115631
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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 23772-87-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

23772-87-4 / 2,2-dicyclopropylacetaldehyde

Standard CAS: 23772-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23772-87-4
Multi CAS
No
Molecular Formula
C8H12O
Molecular Weight
124.180000
Exact Mass
124.088815
SMILES
C1CC1C(C=O)C2CC2
InChI
InChI=1S/C8H12O/c9-5-8(6-1-2-6)7-3-4-7/h5-8H,1-4H2
InChIKey
VJDWLGLJZNWMFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
35
TPSA
17.07

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
1.9
Consensus LogP
1.65
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
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)
-2.33

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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