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: 25g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 25g | >97% | 0 Out of Stock | Shanghai | Inquiry |
1516-27-4 / trimethyl(prop-2-enyl)azanium chloride
Basic Information
CAS
1516-27-4
Multi CAS
No
Molecular Formula
C6H14ClN
Molecular Weight
135.630000
Exact Mass
135.081477
SMILES
C[N+](C)(C)CC=C.[Cl-]
InChI
InChI=1S/C6H14N.ClH/c1-5-6-7(2,3)4;/h5H,1,6H2,2-4H3;1H/q+1;/p-1
InChIKey
TZYULTYGSBAILI-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
33.1
TPSA
0.0000
LogP / Solubility
WLOGP
-2.12
MLOGP
-1.87
XLogP3
-2.12
Consensus LogP
-2.04
Log S (ESOL)
0.79
Class (ESOL)
Highly soluble
Log S (Ali)
0.86
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.98
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
