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CAS 201231-40-5 3-Azabicyclo[3.1.0]hexane-2-carboxylicacid,6,6-difluoro-4-oxo-,(1R,2R,5S)-(9CI) molecular structure lightbox
CAS RN: 201231-40-5

3-Azabicyclo[3.1.0]hexane-2-carboxylicacid,6,6-difluoro-4-oxo-,(1R,2R,5S)-(9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-094936
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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 201231-40-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

201231-40-5 / (1R,2R,5S)-6,6-difluoro-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

Standard CAS: 201231-40-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201231-40-5
Multi CAS
No
Molecular Formula
C6H5F2NO3
Molecular Weight
177.110000
Exact Mass
177.023749
SMILES
[C@H]12[C@H](C1(F)F)C(=O)N[C@H]2C(=O)O
InChI
InChI=1S/C6H5F2NO3/c7-6(8)1-2(6)4(10)9-3(1)5(11)12/h1-3H,(H,9,10)(H,11,12)/t1-,2+,3-/m1/s1
InChIKey
NZPUZCGQCYAGLV-GJBJXMDJSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
31.49
TPSA
66.4

LogP / Solubility

WLOGP
-0.55
MLOGP
-0.49
XLogP3
-0.4
Consensus LogP
-0.48
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.48
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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