CAS RN: 1985633-67-7
1-(2-Amino-5-bromo-3-iodo-phenyl)-ethanone
- Product code: SSC-093577
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1985633-67-7 / 1-(2-amino-5-bromo-3-iodophenyl)ethanone
Basic Information
CAS
1985633-67-7
Multi CAS
No
Molecular Formula
C8H7BrINO
Molecular Weight
339.960000
Exact Mass
338.875570
SMILES
CC(=O)C1=C(C(=CC(=C1)Br)I)N
InChI
InChI=1S/C8H7BrINO/c1-4(12)6-2-5(9)3-7(10)8(6)11/h2-3H,11H2,1H3
InChIKey
LBKOALQXKQERGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.28
TPSA
43.09
LogP / Solubility
WLOGP
2.84
MLOGP
2.51
XLogP3
2.8
Consensus LogP
2.72
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly 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)
-2.78
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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