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CAS 1958100-34-9 exo-3-Methylamino-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid benzyl ester molecular structure lightbox
CAS RN: 1958100-34-9

exo-3-Methylamino-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid benzyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250822 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-092589
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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 1958100-34-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1958100-34-9 / benzyl (1S,5R)-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylate

Standard CAS: 1958100-34-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1958100-34-9
Multi CAS
No
Molecular Formula
C17H24N2O2
Molecular Weight
288.400000
Exact Mass
288.183778
SMILES
CNC1C[C@H]2CCC[C@@H](C1)N2C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C17H24N2O2/c1-18-14-10-15-8-5-9-16(11-14)19(15)17(20)21-12-13-6-3-2-4-7-13/h2-4,6-7,14-16,18H,5,8-12H2,1H3
InChIKey
QXNYDGDGCRFDBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.97
TPSA
41.57

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
2.7
Consensus LogP
2.74
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly 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)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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