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CAS 23713-85-1 (E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid molecular structure lightbox
CAS RN: 23713-85-1

(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251019 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS23713-85-1
  • Purity/Analytical Methods: >99.0%
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23713-85-1 / 3-[4-(2-carboxyethenyl)phenyl]prop-2-enoic acid

Standard CAS: 23713-85-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23713-85-1
Multi CAS
No
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
SMILES
C1=CC(=CC=C1C=CC(=O)O)C=CC(=O)O
InChI
InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)
InChIKey
AAFXQFIGKBLKMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.78
TPSA
74.6

LogP / Solubility

WLOGP
1.88
MLOGP
1.66
XLogP3
1.8
Consensus LogP
1.78
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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