CAS RN: 17339-60-5
Bis(2-dimethylaminoethyl) Disulfide Dihydrochloride
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTB2272
- Purity/Analytical Methods: >98.0%(T)(HPLC)
17339-60-5 / 2-[2-(dimethylamino)ethyldisulfanyl]-N,N-dimethylethanamine;dihydrochloride
Basic Information
CAS
17339-60-5
Multi CAS
No
Molecular Formula
C8H22Cl2N2S2
Molecular Weight
281.300000
Exact Mass
280.060146
SMILES
CN(C)CCSSCCN(C)C.Cl.Cl
InChI
InChI=1S/C8H20N2S2.2ClH/c1-9(2)5-7-11-12-8-6-10(3)4;;/h5-8H2,1-4H3;2*1H
InChIKey
OJNVDODUOWHJPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.52
TPSA
6.48
LogP / Solubility
WLOGP
2.33
MLOGP
2.06
XLogP3
2.33
Consensus LogP
2.24
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral]
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, and P501
