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CAS 116469-01-3 1,4-Phenyldiammonium dibromide molecular structure lightbox
CAS RN: 116469-01-3

1,4-Phenyldiammonium dibromide

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  • Product code: starshine_CAS116469-01-3
  • Purity/Analytical Methods: >99.0%
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116469-01-3 / benzene-1,4-diamine;dihydrobromide

1,4-Phenyldiammonium dibromide | Benzene-1,4-diamine dihydrobromide | 1,4-benzenediamine dihydrobromide

Standard CAS: 116469-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116469-01-3
Multi CAS
No
Molecular Formula
C6H10Br2N2
Molecular Weight
269.970000
Exact Mass
269.919020
SMILES
C1=CC(=CC=C1N)N.Br.Br
InChI
InChI=1S/C6H8N2.2BrH/c7-5-1-2-6(8)4-3-5;;/h1-4H,7-8H2;2*1H
InChIKey
KTHOOQOVVOZMIG-UHFFFAOYSA-N
Synonyms
1,4-Phenyldiammonium dibromide Benzene-1,4-diamine dihydrobromide 1,4-benzenediamine dihydrobromide PhDADBr SCHEMBL7413668

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.91
TPSA
52.04

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2.01
Consensus LogP
1.93
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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