CAS RN: 16114-53-7
4-IODO-3-METHYL-5-PHENYLISOXAZOLE
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock2 grade groups
- Product code: SSC-068865
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 |
16114-53-7 / 4-iodo-3-methyl-5-phenyl-1,2-oxazole
Basic Information
CAS
16114-53-7
Multi CAS
No
Molecular Formula
C10H8INO
Molecular Weight
285.080000
Exact Mass
284.965060
SMILES
CC1=NOC(=C1I)C2=CC=CC=C2
InChI
InChI=1S/C10H8INO/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
RLZGZJOMCXKYIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.39
TPSA
26.03
LogP / Solubility
WLOGP
3.25
MLOGP
2.87
XLogP3
3.1
Consensus LogP
3.07
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly 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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
