CAS RN: 1119448-03-1
3-METHYL-5-(2-METHYLPHENYL)-1,2,4-OXADIAZOLE
- Product code: SSC-012418
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 |
1119448-03-1 / 3-methyl-5-(2-methylphenyl)-1,2,4-oxadiazole
3-methyl-5-(2-methylphenyl)-1,2,4-oxadiazole | MFCD13961845 | 3-methyl-5-(o-tolyl)-1,2,4-oxadiazole
Basic Information
CAS
1119448-03-1
Multi CAS
No
Molecular Formula
C10H10N2O
Molecular Weight
174.200000
Exact Mass
174.079313
SMILES
CC1=CC=CC=C1C2=NC(=NO2)C
InChI
InChI=1S/C10H10N2O/c1-7-5-3-4-6-9(7)10-11-8(2)12-13-10/h3-6H,1-2H3
InChIKey
HTCZLPRRVGFOFM-UHFFFAOYSA-N
Synonyms
3-methyl-5-(2-methylphenyl)-1,2,4-oxadiazole
MFCD13961845
3-methyl-5-(o-tolyl)-1,2,4-oxadiazole
SCHEMBL8362955
BS-30111
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.21
TPSA
38.92
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.6
Consensus LogP
2.34
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-2.11
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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