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CAS 170682-50-5 (1-Methyl-1H-pyrazol-5-yl)tributylstannane molecular structure lightbox
CAS RN: 170682-50-5

(1-Methyl-1H-pyrazol-5-yl)tributylstannane

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  • Product code: starshine_CAS170682-50-5
  • Purity/Analytical Methods: >99.0%
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170682-50-5 / tributyl-(2-methylpyrazol-3-yl)stannane

Standard CAS: 170682-50-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
170682-50-5
Multi CAS
No
Molecular Formula
C16H32N2Sn
Molecular Weight
371.100000
Exact Mass
372.158752
SMILES
CCCC[Sn](CCCC)(CCCC)C1=CC=NN1C
InChI
InChI=1S/C4H5N2.3C4H9.Sn/c1-6-4-2-3-5-6;3*1-3-4-2;/h2-3H,1H3;3*1,3-4H2,2H3;
InChIKey
MEFBHJAGBFBLEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.81
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
87.74
TPSA
17.82

LogP / Solubility

WLOGP
4.48
MLOGP
3.96
XLogP3
4.48
Consensus LogP
4.31
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.99
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant 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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