CAS RN: 1897571-62-8
Benzene, 1-bromo-2-(2,2-difluorocyclopropyl)-
- Product code: SSC-088872
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 | Shanghai | Inquiry |
1897571-62-8 / 1-bromo-2-(2,2-difluorocyclopropyl)benzene
Basic Information
CAS
1897571-62-8
Multi CAS
No
Molecular Formula
C9H7BrF2
Molecular Weight
233.050000
Exact Mass
231.969920
SMILES
C1C(C1(F)F)C2=CC=CC=C2Br
InChI
InChI=1S/C9H7BrF2/c10-8-4-2-1-3-6(8)7-5-9(7,11)12/h1-4,7H,5H2
InChIKey
ASJGRUMYOUELPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.45
TPSA
0.0000
LogP / Solubility
WLOGP
3.57
MLOGP
3.15
XLogP3
3.5
Consensus LogP
3.41
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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