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CAS 1788873-47-1 ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate molecular structure lightbox
CAS RN: 1788873-47-1

ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250429 100mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250804 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20260208 1g In stock Shenzhen, Tianjin Inquiry
Batchno.20250303 250mg In stock Shenzhen, Tianjin Inquiry
  • Product code: starshine_CAS1788873-47-1
  • Purity/Analytical Methods: >99.0%
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1788873-47-1 / ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate

Standard CAS: 1788873-47-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1788873-47-1
Multi CAS
No
Molecular Formula
C10H13F2NO3
Molecular Weight
233.210000
Exact Mass
233.086350
SMILES
CCOC(=O)C12CCC(=O)N1CC(C2)(F)F
InChI
InChI=1S/C10H13F2NO3/c1-2-16-8(15)9-4-3-7(14)13(9)6-10(11,12)5-9/h2-6H2,1H3
InChIKey
PAWRQMQKGJWPAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.88
TPSA
46.61

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
0.7
Consensus LogP
0.83
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately 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)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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