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CAS 1196976-68-7 4-Fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylic acid molecular structure lightbox
CAS RN: 1196976-68-7

4-Fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250704 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1196976-68-7
  • Purity/Analytical Methods: >99.0%
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1196976-68-7 / 4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylic acid | 4-fluoro-2-aza-bicyclo[2.1.1]hexane-1-carboxylic acid | 2-Azabicyclo[2.1.1]hexane-1-carboxylic acid, 4-fluoro-

Standard CAS: 1196976-68-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196976-68-7
Multi CAS
No
Molecular Formula
C6H8FNO2
Molecular Weight
145.130000
Exact Mass
145.053907
SMILES
C1C2(CC1(NC2)C(=O)O)F
InChI
InChI=1S/C6H8FNO2/c7-5-1-6(2-5,4(9)10)8-3-5/h8H,1-3H2,(H,9,10)
InChIKey
LWZMDDIQHAFKJF-UHFFFAOYSA-N
Synonyms
4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylic acid 4-fluoro-2-aza-bicyclo[2.1.1]hexane-1-carboxylic acid 2-Azabicyclo[2.1.1]hexane-1-carboxylic acid, 4-fluoro- C6H8FNO2 SCHEMBL16237300

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
31.44
TPSA
49.33

LogP / Solubility

WLOGP
-0.08
MLOGP
-0.08
XLogP3
-2.5
Consensus LogP
-0.89
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.65
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)
-3.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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