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CAS 226916-19-4 (E)-3-(1,4-DIOXASPIRO[4.5]DEC-7-EN-7-YL)ACRYLIC ACID molecular structure lightbox
CAS RN: 226916-19-4

(E)-3-(1,4-DIOXASPIRO[4.5]DEC-7-EN-7-YL)ACRYLIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260310 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS226916-19-4
  • Purity/Analytical Methods: >99.0%
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226916-19-4 / (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoic acid

Standard CAS: 226916-19-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
226916-19-4
Multi CAS
No
Molecular Formula
C11H14O4
Molecular Weight
210.230000
Exact Mass
210.089209
SMILES
C1CC2(CC(=C1)/C=C/C(=O)O)OCCO2
InChI
InChI=1S/C11H14O4/c12-10(13)4-3-9-2-1-5-11(8-9)14-6-7-15-11/h2-4H,1,5-8H2,(H,12,13)/b4-3+
InChIKey
FWFDDYZZFODCDR-ONEGZZNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.34
TPSA
55.76

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
0.7
Consensus LogP
1.16
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-2.95

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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