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CAS 28025-61-8 4,5-dichlorothiophene-2-carbonyl chloride molecular structure lightbox
CAS RN: 28025-61-8

4,5-dichlorothiophene-2-carbonyl chloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250815 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS28025-61-8
  • Purity/Analytical Methods: >99.0%
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28025-61-8 / 2-chloro-N-(2-hydroxyethyl)-N-phenylacetamide

Standard CAS: 28025-61-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28025-61-8
Multi CAS
No
Molecular Formula
C10H12ClNO2
Molecular Weight
213.660000
Exact Mass
213.055656
SMILES
C1=CC=C(C=C1)N(CCO)C(=O)CCl
InChI
InChI=1S/C10H12ClNO2/c11-8-10(14)12(6-7-13)9-4-2-1-3-5-9/h1-5,13H,6-8H2
InChIKey
URKKKJPZOQINOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.6
TPSA
40.54

LogP / Solubility

WLOGP
1.25
MLOGP
1.1
XLogP3
1.2
Consensus LogP
1.18
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-3.14

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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