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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Beijing | Inquiry |
362513-28-8 / 3-bromo-2,4-dimethyl-5-phenylthiophene
Basic Information
CAS
362513-28-8
Multi CAS
No
Molecular Formula
C12H11BRS
Molecular Weight
267.190000
Exact Mass
265.976480
InChI
InChI=1S/C12H11BrS/c1-8-11(13)9(2)14-12(8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKey
VJMJMLJTIYJVQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
66.93
TPSA
28.2000
LogP / Solubility
WLOGP
4.79
MLOGP
4.23
XLogP3
4.7
Consensus LogP
4.57
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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)
-0.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
