![CAS 2006277-98-9 Methyl 3-[(4-Chlorophenyl)(hydroxy)methyl]isoxazole-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-98-9.png)
CAS RN: 2006277-98-9
Methyl 3-[(4-Chlorophenyl)(hydroxy)methyl]isoxazole-4-carboxylate
- Product code: SSC-094543
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 | Shenzhen | Inquiry |
2006277-98-9 / methyl 3-[(4-chlorophenyl)-hydroxymethyl]-1,2-oxazole-4-carboxylate
Basic Information
CAS
2006277-98-9
Multi CAS
No
Molecular Formula
C12H10ClNO4
Molecular Weight
267.660000
Exact Mass
267.029836
SMILES
COC(=O)C1=CON=C1C(C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C12H10ClNO4/c1-17-12(16)9-6-18-14-10(9)11(15)7-2-4-8(13)5-3-7/h2-6,11,15H,1H3
InChIKey
KKRUTVNQRBYLBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.36
TPSA
72.56
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
1.7
Consensus LogP
1.95
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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