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CAS RN: 1385694-70-1
2-(4-BroMophenyl)-2-(isobutyryloxy)acetic Acid
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.20260617 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1385694-70-1
- Purity/Analytical Methods: >99.0%
1385694-70-1 / (3-bromophenyl)-thiophen-2-ylmethanone
Basic Information
CAS
1385694-70-1
Multi CAS
No
Molecular Formula
C11H7BrOS
Molecular Weight
267.140000
Exact Mass
265.940100
SMILES
C1=CC(=CC(=C1)Br)C(=O)C2=CC=CS2
InChI
InChI=1S/C12H13BrO4/c1-7(2)12(16)17-10(11(14)15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)
InChIKey
RWHIJSKRSRZFNL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
61.89
TPSA
17.07
LogP / Solubility
WLOGP
3.74
MLOGP
3.3
XLogP3
4
Consensus LogP
3.68
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
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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