CAS RN: 1784297-35-3
2-(3-methoxyisoxazol-5-yl)-3-methylbutanoic acid
- Product code: SSC-079077
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 |
1784297-35-3 / 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid
Basic Information
CAS
1784297-35-3
Multi CAS
No
Molecular Formula
C9H13NO4
Molecular Weight
199.200000
Exact Mass
199.084458
SMILES
CC(C)C(C1=CC(=NO1)OC)C(=O)O
InChI
InChI=1S/C9H13NO4/c1-5(2)8(9(11)12)6-4-7(13-3)10-14-6/h4-5,8H,1-3H3,(H,11,12)
InChIKey
QQLDRQAFIXCVFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.27
TPSA
72.56
LogP / Solubility
WLOGP
1.51
MLOGP
1.33
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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