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CAS 1820706-16-8 (±)-1,2-Bis(2,4,6-trimethylphenyl)ethylenediamine Dihydrochloride molecular structure lightbox
CAS RN: 1820706-16-8

(±)-1,2-Bis(2,4,6-trimethylphenyl)ethylenediamine Dihydrochloride

  • Product code: SSC-082905
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1820706-16-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1820706-16-8 / 1,2-bis(2,4,6-trimethylphenyl)ethane-1,2-diamine;dihydrochloride

Standard CAS: 1820706-16-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1820706-16-8
Multi CAS
No
Molecular Formula
C20H30Cl2N2
Molecular Weight
369.400000
Exact Mass
368.178604
SMILES
CC1=CC(=C(C(=C1)C)C(C(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
InChIKey
HSFKFAWYBTVLDG-UHFFFAOYSA-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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