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 | Shanghai | Inquiry |
37742-98-6 / 4-bromo-2,2-diphenylbutanoic acid
Basic Information
CAS
37742-98-6
Multi CAS
No
Molecular Formula
C16H15BRO2
Molecular Weight
319.190000
Exact Mass
318.025540
InChI
InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)
InChIKey
GFIYIIRFIODLLU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
79.71
TPSA
37.3
LogP / Solubility
WLOGP
3.84
MLOGP
3.4
XLogP3
4
Consensus LogP
3.75
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94
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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- CAS RN: 88038-94-2
- Product Code: ICTP1037
- Purity/Analytical method: >98.0%(GC)(T)
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