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CAS 2309122-41-4 8-Azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylic acid, 8-(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 2309122-41-4

8-Azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylic acid, 8-(1,1-dimethylethyl) ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260329 50mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-112528
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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 2309122-41-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2309122-41-4 / 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

Standard CAS: 2309122-41-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2309122-41-4
Multi CAS
No
Molecular Formula
C13H19NO4
Molecular Weight
253.290000
Exact Mass
253.131408
SMILES
CC(C)(C)OC(=O)N1C2CCC1C(=CC2)C(=O)O
InChI
InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-4-6-9(11(15)16)10(14)7-5-8/h6,8,10H,4-5,7H2,1-3H3,(H,15,16)
InChIKey
WONKOBXMPJFGDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.22
TPSA
66.84

LogP / Solubility

WLOGP
2.17
MLOGP
1.92
XLogP3
1.6
Consensus LogP
1.9
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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