![CAS 18527-16-7 2-[(4-BROMOPHENYL)THIO]-2-METHYL-PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/18527-16-7.gif)
CAS RN: 18527-16-7
2-[(4-BROMOPHENYL)THIO]-2-METHYL-PROPANOIC ACID
- Product code: SSC-085748
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
18527-16-7 / 2-(4-bromophenyl)sulfanyl-2-methylpropanoic acid
Basic Information
CAS
18527-16-7
Multi CAS
No
Molecular Formula
C10H11BrO2S
Molecular Weight
275.160000
Exact Mass
273.966310
SMILES
CC(C)(C(=O)O)SC1=CC=C(C=C1)Br
InChI
InChI=1S/C10H11BrO2S/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKey
RPYIWZPTHRVHDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.71
TPSA
37.3
LogP / Solubility
WLOGP
3.4
MLOGP
3
XLogP3
3.3
Consensus LogP
3.23
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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