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CAS 417712-26-6 methyl (2E)-3-(3-formyl-4-hydroxyphenyl)acrylate molecular structure lightbox
CAS RN: 417712-26-6

methyl (2E)-3-(3-formyl-4-hydroxyphenyl)acrylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251213 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS417712-26-6
  • Purity/Analytical Methods: >99.0%
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417712-26-6 / methyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate

Standard CAS: 417712-26-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
417712-26-6
Multi CAS
Yes
Molecular Formula
C11H10O4
Molecular Weight
206.190000
Exact Mass
206.057909
InChI
InChI=1S/C11H10O4/c1-15-11(14)5-3-8-2-4-10(13)9(6-8)7-12/h2-7,13H,1H3/b5-3+
InChIKey
YZCNMNIEOSATKG-HWKANZROSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.54
TPSA
63.6

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
1.9
Consensus LogP
1.5
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.99

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
1.5

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