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CAS 122856-01-3 N-succinimidyl 3-(trimethylstannyl)benzoate molecular structure lightbox
CAS RN: 122856-01-3

N-succinimidyl 3-(trimethylstannyl)benzoate

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250530 25mg Out of stock 5-7 business days Inquiry
Batchno.20251031 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS122856-01-3
  • Purity/Analytical Methods: >99.0%
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122856-01-3 / (2,5-dioxopyrrolidin-1-yl) 3-trimethylstannylbenzoate

Standard CAS: 122856-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122856-01-3
Multi CAS
No
Molecular Formula
C14H17NO4Sn
Molecular Weight
382.000000
Exact Mass
383.017961
SMILES
C[Sn](C)(C)C1=CC=CC(=C1)C(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C11H8NO4.3CH3.Sn/c13-9-6-7-10(14)12(9)16-11(15)8-4-2-1-3-5-8;;;;/h1-2,4-5H,6-7H2;3*1H3;
InChIKey
FAWLNYODPPEZHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
75.92
TPSA
63.68

LogP / Solubility

WLOGP
1.45
MLOGP
1.3
XLogP3
1.45
Consensus LogP
1.4
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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