CAS RN: 186769-18-6
(1S,2S)-1,2-Bis(2,4,6-trimethylphenyl)ethylenediamine
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.20250207 | 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTB2317
- Purity/Analytical Methods: >97.0%(GC)(T)
186769-18-6 / (1S,2S)-1,2-bis(2,4,6-trimethylphenyl)ethane-1,2-diamine
Basic Information
CAS
186769-18-6
Multi CAS
No
Molecular Formula
C20H28N2
Molecular Weight
296.400000
Exact Mass
296.225249
SMILES
CC1=CC(=C(C(=C1)C)[C@@H]([C@H](C2=C(C=C(C=C2C)C)C)N)N)C
InChI
InChI=1S/C20H28N2/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/t19-,20-/m0/s1
InChIKey
ILMRHFMYIXTNMC-PMACEKPBSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
95.16
TPSA
52.04
LogP / Solubility
WLOGP
4.24
MLOGP
3.74
XLogP3
3.6
Consensus LogP
3.86
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
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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