CAS RN: 124953-60-2
5-Isoxazolecarbonyl chloride, 3-phenyl- (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250211 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS124953-60-2
- Purity/Analytical Methods: >99.0%
124953-60-2 / 3-phenyl-1,2-oxazole-5-carbonyl chloride
Basic Information
CAS
124953-60-2
Multi CAS
No
Molecular Formula
C10H6ClNO2
Molecular Weight
207.610000
Exact Mass
207.008706
SMILES
C1=CC=C(C=C1)C2=NOC(=C2)C(=O)Cl
InChI
InChI=1S/C10H6ClNO2/c11-10(13)9-6-8(12-14-9)7-4-2-1-3-5-7/h1-6H
InChIKey
HGXKTMWKFBNMMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.12
TPSA
43.1
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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