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CAS 16435-75-9 Dibenzo[b,e][1,4]dioxine-2,3,7,8-tetraamine tetrahydrochloride molecular structure lightbox
CAS RN: 16435-75-9

Dibenzo[b,e][1,4]dioxine-2,3,7,8-tetraamine tetrahydrochloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260320 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LIND905609
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16435-75-9 / dibenzo-p-dioxin-2,3,7,8-tetramine;hydrochloride

Standard CAS: 16435-75-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16435-75-9
Multi CAS
No
Molecular Formula
C12H13ClN4O2
Molecular Weight
280.710000
Exact Mass
280.072703
SMILES
C1=C(C(=CC2=C1OC3=C(O2)C=C(C(=C3)N)N)N)N.Cl
InChI
InChI=1S/C12H12N4O2.ClH/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9;/h1-4H,13-16H2;1H
InChIKey
NTRREUFLUPYQLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
H-bond acceptors
6
H-bond donors
4
Molar refractivity
77.93
TPSA
122.54

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
2.34
Consensus LogP
2.25
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly 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)
-2.77

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

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