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CAS 19780-35-9 ETHYL (2R,3R)-2,3-EPOXYBUTYRATE molecular structure lightbox
CAS RN: 19780-35-9

ETHYL (2R,3R)-2,3-EPOXYBUTYRATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250308 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS19780-35-9
  • Purity/Analytical Methods: >99.0%
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19780-35-9 / ethyl 3-methyloxirane-2-carboxylate

Standard CAS: 19780-35-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19780-35-9
Multi CAS
No
Molecular Formula
C6H10O3
Molecular Weight
130.140000
Exact Mass
130.062994
SMILES
CCOC(=O)C1C(O1)C
InChI
InChI=1S/C6H10O3/c1-3-8-6(7)5-4(2)9-5/h4-5H,3H2,1-2H3
InChIKey
VYXHEFOZRVPJRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
30.97
TPSA
38.83

LogP / Solubility

WLOGP
0.34
MLOGP
0.29
XLogP3
0.6
Consensus LogP
0.41
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.03
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)
-3.27

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
2.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501

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