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 |
104516-55-4 / 3-methyl-5-thiophen-2-yl-1,2-oxazole
3-methyl-5-(thiophen-2-yl)isoxazole | 3-Methyl-5-(2-thienyl)isoxazole | Isoxazole, 3-methyl-5-(2-thienyl)- (9CI)
Basic Information
CAS
104516-55-4
Multi CAS
No
Molecular Formula
C8H7NOS
Molecular Weight
165.210000
Exact Mass
165.024835
SMILES
CC1=NOC(=C1)C2=CC=CS2
InChI
InChI=1S/C8H7NOS/c1-6-5-7(10-9-6)8-3-2-4-11-8/h2-5H,1H3
InChIKey
ZVNKKAJCEFLZPE-UHFFFAOYSA-N
Synonyms
3-methyl-5-(thiophen-2-yl)isoxazole
3-Methyl-5-(2-thienyl)isoxazole
Isoxazole, 3-methyl-5-(2-thienyl)- (9CI)
3-methyl-5-thiophen-2-yl-1,2-oxazole
SCHEMBL4140149
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
10
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.55
TPSA
26.03
LogP / Solubility
WLOGP
2.71
MLOGP
2.38
XLogP3
2.1
Consensus LogP
2.4
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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