CAS RN: 820965-96-6
(1S,2S)-1,2-Bis(4-Methoxyphenyl)ethylenediaMine dihydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250403 | 50mg / 100mg / 250mg | Out of stock | 20 business days | Inquiry |
- Product code: starshine_CAS820965-96-6
- Purity/Analytical Methods: >99.0%
820965-96-6 / (1S,2S)-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
Basic Information
CAS
820965-96-6
Multi CAS
Yes
Molecular Formula
C16H21CLN2O2
Molecular Weight
308.800000
Exact Mass
308.129156
InChI
InChI=1S/C16H20N2O2.2ClH/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12;;/h3-10,15-16H,17-18H2,1-2H3;2*1H/t15-,16-;;/m0../s1
InChIKey
XOCFEHGXXCSIDO-SXBSVMRRSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
87.09
TPSA
70.5
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
2.83
Consensus LogP
2.72
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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