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CAS 175136-15-9 4-(3,4-DICHLOROBENZYLOXY)CINNAMIC ACID molecular structure lightbox
CAS RN: 175136-15-9

4-(3,4-DICHLOROBENZYLOXY)CINNAMIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250515 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS175136-15-9
  • Purity/Analytical Methods: >99.0%
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175136-15-9 / (E)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid

Standard CAS: 175136-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175136-15-9
Multi CAS
No
Molecular Formula
C16H12Cl2O3
Molecular Weight
323.200000
Exact Mass
322.016350
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)OCC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C16H12Cl2O3/c17-14-7-3-12(9-15(14)18)10-21-13-5-1-11(2-6-13)4-8-16(19)20/h1-9H,10H2,(H,19,20)/b8-4+
InChIKey
NGTVZGVCDADUBF-XBXARRHUSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
83.91
TPSA
46.53

LogP / Solubility

WLOGP
4.67
MLOGP
4.12
XLogP3
4.6
Consensus LogP
4.46
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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