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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1121583-59-2 / 2,6-dibromopyridine-3,4-diamine
2,6-DIBROMOPYRIDINE-3,4-DIAMINE | SCHEMBL1617849 | MFCD18072577
Basic Information
CAS
1121583-59-2
Multi CAS
No
Molecular Formula
C5H5Br2N3
Molecular Weight
266.920000
Exact Mass
266.882970
SMILES
C1=C(C(=C(N=C1Br)Br)N)N
InChI
InChI=1S/C5H5Br2N3/c6-3-1-2(8)4(9)5(7)10-3/h1H,9H2,(H2,8,10)
InChIKey
SHXOWVDKEFAJRP-UHFFFAOYSA-N
Synonyms
2,6-DIBROMOPYRIDINE-3,4-DIAMINE
SCHEMBL1617849
MFCD18072577
2,6-Bis(bromanyl)pyridine-3,4-diamine
SY370469
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.46
TPSA
64.93
LogP / Solubility
WLOGP
1.77
MLOGP
1.57
XLogP3
1.5
Consensus LogP
1.61
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately 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)
-3.09
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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- Purity/Analytical method: >99.0%
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