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CAS 1245816-24-3 8-(Tributylstannyl)isoquinoline molecular structure lightbox
CAS RN: 1245816-24-3

8-(Tributylstannyl)isoquinoline

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250719 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1245816-24-3
  • Purity/Analytical Methods: >99.0%
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1245816-24-3 / tributyl(isoquinolin-8-yl)stannane

Standard CAS: 1245816-24-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245816-24-3
Multi CAS
No
Molecular Formula
C21H33NSn
Molecular Weight
418.200000
Exact Mass
419.163503
SMILES
CCCC[Sn](CCCC)(CCCC)C1=CC=CC2=C1C=NC=C2
InChI
InChI=1S/C9H6N.3C4H9.Sn/c1-2-4-9-7-10-6-5-8(9)3-1;3*1-3-4-2;/h1-3,5-7H;3*1,3-4H2,2H3;
InChIKey
CEEAHZPAQRRALJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
10
H-bond acceptors
1
Molar refractivity
106.28
TPSA
12.89

LogP / Solubility

WLOGP
6.29
MLOGP
5.56
XLogP3
6.29
Consensus LogP
6.05
Log S (ESOL)
-6.06
Class (ESOL)
Insoluble
Log S (Ali)
-7.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.8

Drug-likeness / Medicinal Chemistry

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

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