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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1353855-68-1 / 4-bromo-1-(3-fluorophenyl)imidazole
Basic Information
CAS
1353855-68-1
Multi CAS
No
Molecular Formula
C9H6BrFN2
Molecular Weight
241.060000
Exact Mass
239.969840
SMILES
C1=CC(=CC(=C1)F)N2C=C(N=C2)Br
InChI
InChI=1S/C9H6BrFN2/c10-9-5-13(6-12-9)8-3-1-2-7(11)4-8/h1-6H
InChIKey
LNKAWAMDIGIGGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.22
TPSA
17.82
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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4-BroMo-1-[3-(trifluoroMethyl)phenyl]pyrazole
- CAS RN: 1353855-69-2
- Product Code: SSC-043636
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4-Bromo-1-(3,5-difluorophenyl)imidazole
- CAS RN: 1353855-80-7
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4-Bromo-1-(3-methoxyphenyl)-1H-imidazole
- CAS RN: 1353856-12-8
- Product Code: starshine_CAS1353856-12-8
- Purity/Analytical method: >99.0%
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4-Bromo-1-(3-trifluoromethylphenyl)-1H-imidazole
- CAS RN: 1353856-19-5
- Product Code: starshine_CAS1353856-19-5
- Purity/Analytical method: >99.0%
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