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 | Beijing | Inquiry |
13484-04-3 / 3-(4-bromophenyl)-1,2-oxazole
Basic Information
CAS
13484-04-3
Multi CAS
No
Molecular Formula
C9H6BrNO
Molecular Weight
224.050000
Exact Mass
222.963280
SMILES
C1=CC(=CC=C1C2=NOC=C2)Br
InChI
InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9-5-6-12-11-9/h1-6H
InChIKey
BZZNOXIJKCPQNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49.64
TPSA
26.03
LogP / Solubility
WLOGP
3.1
MLOGP
2.73
XLogP3
2.7
Consensus LogP
2.84
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
Customers Also Viewed
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1-(2-PHENOXYETHYL)-PIPERAZINE
- CAS RN: 13484-37-2
- Product Code: starshine_CAS13484-37-2
- Purity/Analytical method: >99.0%
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