![CAS 2006277-37-6 3-[(4-Bromophenyl)[(2-tetrahydropyranyl)oxy]methyl]isoxazole-4-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-37-6.png)
CAS RN: 2006277-37-6
3-[(4-Bromophenyl)[(2-tetrahydropyranyl)oxy]methyl]isoxazole-4-carboxylic Acid
- Product code: SSC-094487
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 |
2006277-37-6 / 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid
Basic Information
CAS
2006277-37-6
Multi CAS
No
Molecular Formula
C16H16BrNO5
Molecular Weight
382.210000
Exact Mass
381.021190
SMILES
C1CCOC(C1)OC(C2=CC=C(C=C2)Br)C3=NOC=C3C(=O)O
InChI
InChI=1S/C16H16BrNO5/c17-11-6-4-10(5-7-11)15(23-13-3-1-2-8-21-13)14-12(16(19)20)9-22-18-14/h4-7,9,13,15H,1-3,8H2,(H,19,20)
InChIKey
OTYKYJQADOFJHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.12
TPSA
81.79
LogP / Solubility
WLOGP
3.77
MLOGP
3.34
XLogP3
2.8
Consensus LogP
3.3
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
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
Yes
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
-
2-[4-(4-Chloro-2-fluorophenyl)-1-piperazinyl]aniline
- CAS RN: 2006277-40-1
- Product Code: SSC-094490
-
Methyl 1-(tert-Butyl)-5-(2,4-dichlorophenyl)pyrazole-3-carboxylate
- CAS RN: 2006277-42-3
- Product Code: SSC-094492
-
3-[(4-Fluorophenyl)(hydroxy)methyl]isoxazole-4-carboxylic Acid
- CAS RN: 2006277-43-4
- Product Code: SSC-094493
-
3-[4-(Methylsulfonyl)phenyl]-5-(4-piperidyl)-1,2,4-oxadiazole Hydrochloride
- CAS RN: 2006277-44-5
- Product Code: SSC-094494
-
Methyl 3-[Hydroxy(4-nitrophenyl)methyl]isoxazole-4-carboxylate
- CAS RN: 2006277-45-6
- Product Code: SSC-094495
![CAS 2006277-40-1 2-[4-(4-Chloro-2-fluorophenyl)-1-piperazinyl]aniline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-40-1.png)
![CAS 2006277-43-4 3-[(4-Fluorophenyl)(hydroxy)methyl]isoxazole-4-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-43-4.png)
![CAS 2006277-44-5 3-[4-(Methylsulfonyl)phenyl]-5-(4-piperidyl)-1,2,4-oxadiazole Hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-44-5.png)
![CAS 2006277-45-6 Methyl 3-[Hydroxy(4-nitrophenyl)methyl]isoxazole-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-45-6.png)