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CAS 293328-09-3 5-Vinyl-isophthalic acid dimethyl ester molecular structure lightbox
CAS RN: 293328-09-3

5-Vinyl-isophthalic acid dimethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260224 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINV927299
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293328-09-3 / dimethyl 5-ethenylbenzene-1,3-dicarboxylate

Standard CAS: 293328-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
293328-09-3
Multi CAS
No
Molecular Formula
C12H12O4
Molecular Weight
220.220000
Exact Mass
220.073559
InChI
InChI=1S/C12H12O4/c1-4-8-5-9(11(13)15-2)7-10(6-8)12(14)16-3/h4-7H,1H2,2-3H3
InChIKey
VJESROZWATWFQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
59.21
TPSA
52.6

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
2.4
Consensus LogP
1.99
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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