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CAS 736181-18-3 8-Azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid, 3-oxo-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 736181-18-3

8-Azabicyclo[3.2.1]oct-6-ene-8-carboxylic acid, 3-oxo-, 1,1-dimethylethyl ester

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250708 100mg In stock Shanghai Inquiry
Batchno.20251115 1g In stock Shanghai Inquiry
Batchno.20260507 250mg In stock Shanghai Inquiry
  • Product code: SSC-183043
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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 736181-18-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

736181-18-3 / tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

Standard CAS: 736181-18-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
736181-18-3
Multi CAS
No
Molecular Formula
C12H17NO3
Molecular Weight
223.270000
Exact Mass
223.120843
InChI
InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h4-5,8-9H,6-7H2,1-3H3
InChIKey
JVCCJEOHXPAYHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.03
TPSA
46.61

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
0.9
Consensus LogP
1.49
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.74

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
4.5

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