CAS RN: 100063-41-0
“””5-Methyl-2-phenyl-oxazole-4-carboxylic acid Methyl ester”
- Product code: SSC-000338
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 |
100063-41-0 / methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
100063-41-0 | methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate | 5-Methyl-2-phenyloxazole-4-carboxylic Acid Methyl Ester
Basic Information
CAS
100063-41-0
Multi CAS
Yes
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
SMILES
CC1=C(N=C(O1)C2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C12H11NO3/c1-8-10(12(14)15-2)13-11(16-8)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey
ZFEAGDOIQORQNY-UHFFFAOYSA-N
Synonyms
100063-41-0
methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
5-Methyl-2-phenyloxazole-4-carboxylic Acid Methyl Ester
MFCD08870502
4-Oxazolecarboxylic acid, 5-methyl-2-phenyl-, methyl ester
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
58.02
TPSA
52.33
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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