![CAS 757220-90-9 ([1-METHYL-2-[(5-METHYLISOXAZOL-3-YL)AMINO]-2-OXOETHYL]THIO)ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0235446.gif)
CAS RN: 757220-90-9
([1-METHYL-2-[(5-METHYLISOXAZOL-3-YL)AMINO]-2-OXOETHYL]THIO)ACETIC ACID
- Product code: SSC-185179
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 |
757220-90-9 / 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
Basic Information
CAS
757220-90-9
Multi CAS
No
Molecular Formula
C9H12N2O4S
Molecular Weight
244.270000
Exact Mass
244.051778
InChI
InChI=1S/C9H12N2O4S/c1-5-3-7(11-15-5)10-9(14)6(2)16-4-8(12)13/h3,6H,4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
ZBEXNNBFUQYXAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
59.43
TPSA
92.43
LogP / Solubility
WLOGP
1.13
MLOGP
1
XLogP3
1
Consensus LogP
1.04
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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