CAS RN: 30494-97-4
4-Chloromethyl-2-phenyl-oxazole
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS30494-97-4
- Purity/Analytical Methods: >99.0%
30494-97-4 / 4-(chloromethyl)-2-phenyl-1,3-oxazole
Basic Information
CAS
30494-97-4
Multi CAS
Yes
Molecular Formula
C10H8CLNO
Molecular Weight
193.630000
Exact Mass
193.029442
InChI
InChI=1S/C10H8ClNO/c11-6-9-7-13-10(12-9)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey
ANSKJZIDWXDAJW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.5
TPSA
26.03
LogP / Solubility
WLOGP
3.08
MLOGP
2.71
XLogP3
2.4
Consensus LogP
2.73
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly 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)
-1.71
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
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![CAS 30508-78-2 2,4-DIAMINO-6-[3-(TRIFLUOROMETHYL)PHENYL]-1,3,5-TRIAZINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/30508-78-2.gif)
