CAS RN: 51795-97-2
6-Phenoxyhexyl Bromide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251107 | 1g | In stock | Shanghai | Inquiry |
- Product code: ICTP1848
- Purity/Analytical Methods: >96.0%(GC)
51795-97-2 / 6-bromohexoxybenzene
Basic Information
CAS
51795-97-2
Multi CAS
No
Molecular Formula
C12H17BRO
Molecular Weight
257.170000
Exact Mass
256.046280
InChI
InChI=1S/C12H17BrO/c13-10-6-1-2-7-11-14-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2
InChIKey
QOLSAZPSEJXYSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
64.2
TPSA
9.23
LogP / Solubility
WLOGP
4.02
MLOGP
3.55
XLogP3
4.5
Consensus LogP
4.02
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43
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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