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 | Hong Kong | Inquiry |
1000577-44-5 / 2-amino-5-bromo-3-iodobenzonitrile
2-Amino-5-bromo-3-iodobenzonitrile | 1000577-44-5 | MFCD09800801
Basic Information
CAS
1000577-44-5
Multi CAS
No
Molecular Formula
C7H4BrIN2
Molecular Weight
322.930000
Exact Mass
321.860260
SMILES
C1=C(C=C(C(=C1C#N)N)I)Br
InChI
InChI=1S/C7H4BrIN2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-2H,11H2
InChIKey
WAAPUHOUXZSDPT-UHFFFAOYSA-N
Synonyms
2-Amino-5-bromo-3-iodobenzonitrile
1000577-44-5
MFCD09800801
SCHEMBL31025416
2-amino-5-bromo-3-iodo-benzonitrile
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.99
TPSA
49.81
LogP / Solubility
WLOGP
2.51
MLOGP
2.22
XLogP3
2.9
Consensus LogP
2.54
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91
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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