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CAS 854113-43-2 (1S,2S,5R)-3-{[(9H-fluoren-9-yl)methoxy]carbonyl}-3-azabicyclo[3.1.0]hexane-2-carboxylic acid molecular structure lightbox
CAS RN: 854113-43-2

(1S,2S,5R)-3-{[(9H-fluoren-9-yl)methoxy]carbonyl}-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250205 100mg Out of stock 30 business days Inquiry
  • Product code: SSC-193774
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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 854113-43-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

854113-43-2 / 3-(9H-fluoren-9-ylmethoxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

Standard CAS: 854113-43-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
854113-43-2
Multi CAS
Yes
Molecular Formula
C21H19NO4
Molecular Weight
349.400000
Exact Mass
349.131408
InChI
InChI=1S/C21H19NO4/c23-20(24)19-17-9-12(17)10-22(19)21(25)26-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,12,17-19H,9-11H2,(H,23,24)
InChIKey
BTOGCFAOJIQONJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
94.8
TPSA
66.84

LogP / Solubility

WLOGP
3.34
MLOGP
2.96
XLogP3
3.3
Consensus LogP
3.2
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

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