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: >90%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >90% | 0 Out of Stock | Shanghai | Inquiry |
1452829-00-3 / 2-(tributylstannylmethylsulfanyl)ethanamine
Basic Information
CAS
1452829-00-3
Multi CAS
No
Molecular Formula
C15H35NSSn
Molecular Weight
380.200000
Exact Mass
381.151224
SMILES
CCCC[Sn](CCCC)(CCCC)CSCCN
InChI
InChI=1S/3C4H9.C3H8NS.Sn/c3*1-3-4-2;1-5-3-2-4;/h3*1,3-4H2,2H3;1-4H2;
InChIKey
DYBMHPJDHUKXRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
1
Rotatable bonds
13
H-bond acceptors
2
H-bond donors
1
Molar refractivity
91.28
TPSA
26.02
LogP / Solubility
WLOGP
5.07
MLOGP
4.48
XLogP3
5.07
Consensus LogP
4.87
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.9
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
Yes
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (97.4%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501
