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CAS 22255-16-9 3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 22255-16-9

3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXYLIC ACID

  • Product code: SSC-107239
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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 22255-16-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

22255-16-9 / (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

Standard CAS: 22255-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22255-16-9
Multi CAS
No
Molecular Formula
C6H9NO2
Molecular Weight
127.140000
Exact Mass
127.063329
SMILES
C1[C@@H]2[C@H]1[C@H](NC2)C(=O)O
InChI
InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5-/m0/s1
InChIKey
JBDOTWVUXVXVDR-YUPRTTJUSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
31.02
TPSA
49.33

LogP / Solubility

WLOGP
-0.32
MLOGP
-0.29
XLogP3
-2.4
Consensus LogP
-1
Log S (ESOL)
-0.36
Class (ESOL)
Very soluble
Log S (Ali)
-0.37
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.34
Class (SILICOS-IT)
Very 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)
-3.72

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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