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CAS 21098-05-5 8-(2-CHLORO-ETHYL)-8-AZA-SPIRO[4,5]DECANE-7,9-DIONE molecular structure lightbox
CAS RN: 21098-05-5

8-(2-CHLORO-ETHYL)-8-AZA-SPIRO[4,5]DECANE-7,9-DIONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250212 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS21098-05-5
  • Purity/Analytical Methods: >99.0%
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21098-05-5 / 8-(2-chloroethyl)-8-azaspiro[4.5]decane-7,9-dione

Standard CAS: 21098-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21098-05-5
Multi CAS
No
Molecular Formula
C11H16ClNO2
Molecular Weight
229.700000
Exact Mass
229.086956
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCl
InChI
InChI=1S/C11H16ClNO2/c12-5-6-13-9(14)7-11(8-10(13)15)3-1-2-4-11/h1-8H2
InChIKey
GEAMHARJDLPVMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.58
TPSA
37.38

LogP / Solubility

WLOGP
1.93
MLOGP
1.71
XLogP3
1.8
Consensus LogP
1.81
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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