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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
65937-01-1 / 2-bromo-1-(3,4-dimethylphenyl)propan-1-one
Basic Information
CAS
65937-01-1
Multi CAS
No
Molecular Formula
C11H13BRO
Molecular Weight
241.120000
Exact Mass
240.014980
InChI
InChI=1S/C11H13BrO/c1-7-4-5-10(6-8(7)2)11(13)9(3)12/h4-6,9H,1-3H3
InChIKey
INDOZXXMTNQGHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
58.64
TPSA
17.07
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
3.5
Consensus LogP
3.22
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-1.87
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
2
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HEXADIENOIC ACID ISOBUTYLAMIDE, 2,4-(P) (AHP Verified)
- CAS RN: 65937-49-7
- Product Code: starshine_CAS65937-49-7
- Purity/Analytical method: >99.0%
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