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CAS 5953-76-4 Methyl Angelate molecular structure lightbox
CAS RN: 5953-76-4

Methyl Angelate

  • Product code: SSC-167991
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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: 25ml
  • Available purity: ≥97%
  • 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 5953-76-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥97% 0 Out of Stock Shanghai Inquiry

5953-76-4 / methyl 2-methylbut-2-enoate

Standard CAS: 5953-76-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5953-76-4
Multi CAS
Yes
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
InChI
InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3
InChIKey
YYJWBYNQJLBIGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
31.45
TPSA
26.3

LogP / Solubility

WLOGP
1.13
MLOGP
0.98
XLogP3
1.3
Consensus LogP
1.14
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
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)
-2.62

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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