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CAS 845790-40-1 5-(5-CHLORO-2-THIENYL)-5-OXOVALERIC ACID molecular structure lightbox
CAS RN: 845790-40-1

5-(5-CHLORO-2-THIENYL)-5-OXOVALERIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251120 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS845790-40-1
  • Purity/Analytical Methods: >99.0%
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845790-40-1 / 5-(5-chlorothiophen-2-yl)-5-oxopentanoic acid

Standard CAS: 845790-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
845790-40-1
Multi CAS
No
Molecular Formula
C9H9CLO3S
Molecular Weight
232.680000
Exact Mass
231.996093
InChI
InChI=1S/C9H9ClO3S/c10-8-5-4-7(14-8)6(11)2-1-3-9(12)13/h4-5H,1-3H2,(H,12,13)
InChIKey
DJQOCQPXZYBTPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.15
TPSA
54.37

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.4
Consensus LogP
2.58
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-2.12

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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