CAS RN: 1807117-78-7
5-BROMO-3-FLUORO-2-METHYLBENZONITIRLE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250205 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1807117-78-7
- Purity/Analytical Methods: >99.0%
1807117-78-7 / 5-bromo-3-fluoro-2-methylbenzonitrile
Basic Information
CAS
1807117-78-7
Multi CAS
No
Molecular Formula
C8H5BrFN
Molecular Weight
214.030000
Exact Mass
212.958940
SMILES
CC1=C(C=C(C=C1F)Br)C#N
InChI
InChI=1S/C8H5BrFN/c1-5-6(4-11)2-7(9)3-8(5)10/h2-3H,1H3
InChIKey
CINWHDLNTYRKSR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
43.55
TPSA
23.79
LogP / Solubility
WLOGP
2.77
MLOGP
2.44
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.06
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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