Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 25g, 100g, 500g, 1000g
- Available purity: 60%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
10017-11-5 / prop-2-en-1-amine;hydrochloride
Allylamine hydrochloride | 3-Aminopropene hydrochloride | Allylamine, hydrochloride
Basic Information
CAS
10017-11-5
Multi CAS
Yes
Molecular Formula
C3H8ClN
Molecular Weight
93.550000
Exact Mass
93.034527
SMILES
C=CCN.Cl
InChI
InChI=1S/C3H7N.ClH/c1-2-3-4;/h2H,1,3-4H2;1H
InChIKey
MLGWTHRHHANFCC-UHFFFAOYSA-N
Synonyms
Allylamine hydrochloride
3-Aminopropene hydrochloride
Allylamine, hydrochloride
Allylammonium chloride
2-Propen-1-amine hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
26.5
TPSA
26.02
LogP / Solubility
WLOGP
0.55
MLOGP
0.47
XLogP3
0.55
Consensus LogP
0.52
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
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
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
