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Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 8
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.05g | -- | 5 In Stock | Shanghai | Inquiry |
| 0.05g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 0.1g | -- | 5 In Stock | Beijing | Inquiry |
| 0.1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | -- | 5 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 1g | -- | 1 In Stock | Shanghai | Inquiry |
| 1g | >95% | 1 In Stock | Shenzhen | Inquiry |
1345119-01-8 / 6-bromo-3,5-dimethyl-1,2-benzoxazole
Basic Information
CAS
1345119-01-8
Multi CAS
No
Molecular Formula
C9H8BrNO
Molecular Weight
226.070000
Exact Mass
224.978930
SMILES
CC1=CC2=C(C=C1Br)ON=C2C
InChI
InChI=1S/C9H8BrNO/c1-5-3-7-6(2)11-12-9(7)4-8(5)10/h3-4H,1-2H3
InChIKey
VXZSBZLBJVWCNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
51.18
TPSA
26.03
LogP / Solubility
WLOGP
3.21
MLOGP
2.83
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82
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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