CAS RN: 1630906-97-6
5-(2-broMoethyl)-1,3-difluoro-2-Methoxybenzene
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.20251124 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1630906-97-6
- Purity/Analytical Methods: >99.0%
1630906-97-6 / 5-(2-bromoethyl)-1,3-difluoro-2-methoxybenzene
Basic Information
CAS
1630906-97-6
Multi CAS
No
Molecular Formula
C9H9BrF2O
Molecular Weight
251.070000
Exact Mass
249.980480
SMILES
COC1=C(C=C(C=C1F)CCBr)F
InChI
InChI=1S/C9H9BrF2O/c1-13-9-7(11)4-6(2-3-10)5-8(9)12/h4-5H,2-3H2,1H3
InChIKey
VUJHTLHJEBCCIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
50.41
TPSA
9.23
LogP / Solubility
WLOGP
2.91
MLOGP
2.57
XLogP3
3.1
Consensus LogP
2.86
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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