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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
916792-21-7 / 2-bromo-5-fluoro-4-methylbenzaldehyde
Basic Information
CAS
916792-21-7
Multi CAS
Yes
Molecular Formula
BC8H6ORf
Molecular Weight
217.030000
Exact Mass
215.958610
InChI
InChI=1S/C8H6BrFO/c1-5-2-7(9)6(4-11)3-8(5)10/h2-4H,1H3
InChIKey
RKDXMZSJZPGBRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.22
TPSA
17.07
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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