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CAS 20626-49-7 (R)-2-methylbut-3-enoic acid molecular structure lightbox
CAS RN: 20626-49-7

(R)-2-methylbut-3-enoic acid

  • Product code: SSC-097222
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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: 1g
  • 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 20626-49-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

20626-49-7 / (2R)-2-methylbut-3-enoic acid

Standard CAS: 20626-49-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20626-49-7
Multi CAS
No
Molecular Formula
C5H8O2
Molecular Weight
100.120000
Exact Mass
100.052429
SMILES
C[C@H](C=C)C(=O)O
InChI
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3-4H,1H2,2H3,(H,6,7)/t4-/m1/s1
InChIKey
GQWNPIKWYPQUPI-SCSAIBSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27
TPSA
37.3

LogP / Solubility

WLOGP
0.89
MLOGP
0.77
XLogP3
1.1
Consensus LogP
0.92
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
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)
-2.7

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

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