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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
25752-90-3 / 1-bromo-4-tert-butylsulfanylbenzene
Basic Information
CAS
25752-90-3
Multi CAS
No
Molecular Formula
C10H13BrS
Molecular Weight
245.180000
Exact Mass
243.992130
SMILES
CC(C)(C)SC1=CC=C(C=C1)Br
InChI
InChI=1S/C10H13BrS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
InChIKey
WHWRWEGAKBALHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
59.75
TPSA
25.3000
LogP / Solubility
WLOGP
4.34
MLOGP
3.82
XLogP3
4.1
Consensus LogP
4.09
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
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)
-1.13
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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BROMO(1,10-PHENANTHROLINE)(TRIPHENYLPHOSPHINE)COPPER (I)
- CAS RN: 25753-84-8
- Product Code: starshine_CAS25753-84-8
- Purity/Analytical method: >99.0%
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