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CAS 85506-18-9 (2R)-methyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate molecular structure lightbox
CAS RN: 85506-18-9

(2R)-methyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Product code: SSC-193934
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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 85506-18-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

85506-18-9 / methyl (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

Standard CAS: 85506-18-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85506-18-9
Multi CAS
No
Molecular Formula
C10H15NO3
Molecular Weight
197.230000
Exact Mass
197.105193
InChI
InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/t6-,7+,9+/m0/s1
InChIKey
WXEMSGQRTGSYOG-LKEWCRSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
49.7
TPSA
46.61

LogP / Solubility

WLOGP
0.21
MLOGP
0.19
XLogP3
0.5
Consensus LogP
0.3
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
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)
-3.77

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
5

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