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CAS 17729-59-8 Tributyl(cyanomethyl)tin molecular structure lightbox
CAS RN: 17729-59-8

Tributyl(cyanomethyl)tin

  • Product code: SSC-077502
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 17729-59-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

17729-59-8 / 2-tributylstannylacetonitrile

Standard CAS: 17729-59-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17729-59-8
Multi CAS
No
Molecular Formula
C14H29NSn
Molecular Weight
330.100000
Exact Mass
331.132202
SMILES
CCCC[Sn](CCCC)(CCCC)CC#N
InChI
InChI=1S/3C4H9.C2H2N.Sn/c3*1-3-4-2;1-2-3;/h3*1,3-4H2,2H3;1H2;
InChIKey
IXGKTOUVXDBCMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.93
Rotatable bonds
10
H-bond acceptors
1
Molar refractivity
75.32
TPSA
23.79

LogP / Solubility

WLOGP
5.36
MLOGP
4.73
XLogP3
5.36
Consensus LogP
5.15
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
Class (SILICOS-IT)
Insoluble

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
No
Log Kp (skin permeation)
-0.93

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P273, P280, P301+P316, P302+P352, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P405, and P501

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