CAS RN: 49783-72-4
5-Isoxazolecarbonyl chloride, 3-methyl- (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.20251116 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS49783-72-4
- Purity/Analytical Methods: >99.0%
49783-72-4 / 3-methyl-1,2-oxazole-5-carbonyl chloride
Basic Information
CAS
49783-72-4
Multi CAS
No
Molecular Formula
C5H4CLNO2
Molecular Weight
145.540000
Exact Mass
144.993056
InChI
InChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)9-7-3/h2H,1H3
InChIKey
VUBCNGCMOPTDED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
31.42
TPSA
43.1
LogP / Solubility
WLOGP
1.36
MLOGP
1.19
XLogP3
1.6
Consensus LogP
1.38
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
