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CAS 20662-84-4 2,4,5-Trimethyloxazole molecular structure lightbox
CAS RN: 20662-84-4

2,4,5-Trimethyloxazole

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260502 25g Out of stock Inquiry
Batchno.20260220 5g Out of stock Inquiry
  • Product code: ICTT2595
  • Purity/Analytical Methods: >98.0%(GC)
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20662-84-4 / 2,4,5-trimethyl-1,3-oxazole

Standard CAS: 20662-84-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
20662-84-4
Multi CAS
No
Molecular Formula
C6H9NO
Molecular Weight
111.140000
Exact Mass
111.068414
SMILES
CC1=C(OC(=N1)C)C
InChI
InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3
InChIKey
ZRLDBDZSLLGDOX-UHFFFAOYSA-N

Physical Properties

Boiling Point
133.00 to 134.00 °C. @ 760.00 mm Hg
Density
0.956-0.964
Physical Description
Yellowish liquid; Boiled beef aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
2
Molar refractivity
30.71
TPSA
26.03

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
1.5
Consensus LogP
1.5
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
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)
-2.26

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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