CAS RN: 646-03-7
3-Aminopropanenitrile hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250930 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shandong | Inquiry |
646-03-7 / 3-aminopropanenitrile;hydrochloride
3-aminopropanenitrile hydrochloride | DTXSID50482130 | RefChem:497769
Basic Information
CAS
646-03-7
Multi CAS
No
Molecular Formula
C3H7CLN2
Molecular Weight
106.550000
Exact Mass
106.029776
SMILES
C(CN)C#N.Cl
InChI
InChI=1S/C3H6N2.ClH/c4-2-1-3-5;/h1-2,4H2;1H
InChIKey
SOWHACJNMKTTRC-UHFFFAOYSA-N
Synonyms
3-aminopropanenitrile hydrochloride
DTXSID50482130
RefChem:497769
DTXCID20432940
824-761-0
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
26.53
TPSA
49.81
LogP / Solubility
WLOGP
0.28
MLOGP
0.24
XLogP3
0.28
Consensus LogP
0.27
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.64
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
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)
-3.17
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
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
