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CAS 1772-43-6 2,4,4-Trimethyl-2-oxazoline molecular structure lightbox
CAS RN: 1772-43-6

2,4,4-Trimethyl-2-oxazoline

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260224 100g In stock Shanghai Inquiry
Batchno.20260523 1g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20260313 25g In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20250730 5g In stock Shanghai, Tianjin Inquiry
  • Product code: ICTT1060
  • Purity/Analytical Methods: >98.0%(GC)
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1772-43-6 / 2,4,4-trimethyl-5H-1,3-oxazole

Standard CAS: 1772-43-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1772-43-6
Multi CAS
No
Molecular Formula
C6H11NO
Molecular Weight
113.160000
Exact Mass
113.084064
SMILES
CC1=NC(CO1)(C)C
InChI
InChI=1S/C6H11NO/c1-5-7-6(2,3)4-8-5/h4H2,1-3H3
InChIKey
HZRZMHNRCSIQFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
H-bond acceptors
2
Molar refractivity
33.14
TPSA
21.59

LogP / Solubility

WLOGP
1.21
MLOGP
1.06
XLogP3
0.4
Consensus LogP
0.89
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
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)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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