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CAS 77-83-8 Ethyl 3-Methyl-3-phenylglycidate (mixture of isomers) molecular structure lightbox
CAS RN: 77-83-8

Ethyl 3-Methyl-3-phenylglycidate (mixture of isomers)

  • Product code: SSC-186477
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 77-83-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

77-83-8 / ethyl 3-methyl-3-phenyloxirane-2-carboxylate

Standard CAS: 77-83-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
77-83-8
Multi CAS
Yes
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
InChI
InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
InChIKey
LQKRYVGRPXFFAV-UHFFFAOYSA-N

Physical Properties

Boiling Point
522 to 527 °F at 760 mmHg (NTP, 1992) 272-275 °C 272.00 to 275.00 °C. @ 760.00 mm Hg
Density
1.104 to 1.123 at 68 °F (NTP, 1992) 1.0442 @ 20 °C 1.086-1.096
Physical Description
3-methyl-3-phenylglycidic acid ethyl ester is a clear, colorless to yellowish liquid with a strawberry-like odor. (NTP, 1992) Liquid; Liquid, Other Solid Colorless to light-yellow liquid with a strong odor like fruit or berries; [HSDB] Colorless liquid; Colourless to pale yellow liquid; Strong fruity aroma suggestive of strawberry
Appearance
COLORLESS TO PALE-YELLOW LIQUID
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
55.3
TPSA
38.83

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.9
Consensus LogP
1.8
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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