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CAS 1465017-87-1 UPF-648 (sodiuM salt) molecular structure lightbox
CAS RN: 1465017-87-1

UPF-648 (sodiuM salt)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260612 2mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1465017-87-1
  • Purity/Analytical Methods: >99.0%
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1465017-87-1 / sodium trans-(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylate

Standard CAS: 1465017-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1465017-87-1
Multi CAS
No
Molecular Formula
C11H7Cl2NaO3
Molecular Weight
281.060000
Exact Mass
279.966994
SMILES
C1[C@@H]([C@H]1C(=O)[O-])C(=O)C2=CC(=C(C=C2)Cl)Cl.[Na+]
InChI
InChI=1S/C11H8Cl2O3.Na/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16;/h1-3,6-7H,4H2,(H,15,16);/q;+1/p-1/t6-,7-;/m0./s1
InChIKey
DBXRQPXNFMACQA-LEUCUCNGSA-M

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
57.4
TPSA
57.2

LogP / Solubility

WLOGP
-1.43
MLOGP
-1.25
XLogP3
-1.43
Consensus LogP
-1.37
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.66
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.45

Drug-likeness / Medicinal Chemistry

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

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