CAS RN: 1301706-47-7
(1R,2R)-1,2-Bis(2,4,6-trimethylphenyl)ethylenediamine Dihydrochloride
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.20260110 | 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTB5914
- Purity/Analytical Methods: >95.0%(HPLC)
1301706-47-7 / (1R,2R)-1,2-bis(2,4,6-trimethylphenyl)ethane-1,2-diamine;dihydrochloride
Basic Information
CAS
1301706-47-7
Multi CAS
No
Molecular Formula
C20H30Cl2N2
Molecular Weight
369.400000
Exact Mass
368.178604
SMILES
CC1=CC(=C(C(=C1)C)[C@H]([C@@H](C2=C(C=C(C=C2C)C)C)N)N)C.Cl.Cl
InChI
InChI=1S/C20H28N2.2ClH/c1-11-7-13(3)17(14(4)8-11)19(21)20(22)18-15(5)9-12(2)10-16(18)6;;/h7-10,19-20H,21-22H2,1-6H3;2*1H/t19-,20-;;/m1../s1
InChIKey
HSFKFAWYBTVLDG-WUMQWIPTSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
109.66
TPSA
52.04
LogP / Solubility
WLOGP
5.08
MLOGP
4.49
XLogP3
5.08
Consensus LogP
4.88
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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
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