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CAS 1242267-83-9 8-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1-thia-4,8-diazaspiro[4.5]decane hydrochloride molecular structure lightbox
CAS RN: 1242267-83-9

8-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1-thia-4,8-diazaspiro[4.5]decane hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 500mg / 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1242267-83-9
  • Purity/Analytical Methods: >99.0%
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1242267-83-9 / 8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-thia-4,8-diazaspiro[4.5]decane;hydrochloride

Standard CAS: 1242267-83-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1242267-83-9
Multi CAS
No
Molecular Formula
C13H16Cl2F3N3S
Molecular Weight
374.300000
Exact Mass
373.039409
SMILES
C1CN(CCC12NCCS2)C3=C(C=C(C=N3)C(F)(F)F)Cl.Cl
InChI
InChI=1S/C13H15ClF3N3S.ClH/c14-10-7-9(13(15,16)17)8-18-11(10)20-4-1-12(2-5-20)19-3-6-21-12;/h7-8,19H,1-6H2;1H
InChIKey
NCYPVINGEYBBLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.14
TPSA
28.16

LogP / Solubility

WLOGP
3.81
MLOGP
3.37
XLogP3
3.81
Consensus LogP
3.66
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

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

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