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CAS 1708251-14-2 4-(4-Chloro-benzyloxy)-thiophene-2-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1708251-14-2

4-(4-Chloro-benzyloxy)-thiophene-2-carboxylic acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260128 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1708251-14-2
  • Purity/Analytical Methods: >99.0%
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1708251-14-2 / methyl 4-[(4-chlorophenyl)methoxy]thiophene-2-carboxylate

Standard CAS: 1708251-14-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1708251-14-2
Multi CAS
No
Molecular Formula
C13H11ClO3S
Molecular Weight
282.740000
Exact Mass
282.011743
SMILES
COC(=O)C1=CC(=CS1)OCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H11ClO3S/c1-16-13(15)12-6-11(8-18-12)17-7-9-2-4-10(14)5-3-9/h2-6,8H,7H2,1H3
InChIKey
BPTONVPHSOATOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
71.44
TPSA
35.53

LogP / Solubility

WLOGP
3.77
MLOGP
3.32
XLogP3
3.9
Consensus LogP
3.66
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

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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