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CAS 2375195-62-1 methyl 4-formylbicyclo[2.1.1]hexane-1-carboxylate molecular structure lightbox
CAS RN: 2375195-62-1

methyl 4-formylbicyclo[2.1.1]hexane-1-carboxylate

  • Product code: SSC-115420
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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: 0.25g
  • 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 2375195-62-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

2375195-62-1 / methyl 4-formylbicyclo[2.1.1]hexane-1-carboxylate

Standard CAS: 2375195-62-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2375195-62-1
Multi CAS
No
Molecular Formula
C9H12O3
Molecular Weight
168.190000
Exact Mass
168.078644
SMILES
COC(=O)C12CCC(C1)(C2)C=O
InChI
InChI=1S/C9H12O3/c1-12-7(11)9-3-2-8(4-9,5-9)6-10/h6H,2-5H2,1H3
InChIKey
GPLKMBRGGFWGJZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
41.41
TPSA
43.37

LogP / Solubility

WLOGP
0.92
MLOGP
0.8
XLogP3
0.2
Consensus LogP
0.64
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
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)
-3.09

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
3.5

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