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 |
136649-30-4 / 1-bromo-3-fluoro-5-phenylbenzene
Basic Information
CAS
136649-30-4
Multi CAS
No
Molecular Formula
C12H8BrF
Molecular Weight
251.090000
Exact Mass
249.979340
SMILES
C1=CC=C(C=C1)C2=CC(=CC(=C2)Br)F
InChI
InChI=1S/C12H8BrF/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H
InChIKey
YSKVBFYMOCNSDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
59.54
TPSA
0.0000
LogP / Solubility
WLOGP
4.26
MLOGP
3.75
XLogP3
4.3
Consensus LogP
4.1
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.23
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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