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CAS 1511861-89-4 2-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid, Mixture of diastereomers molecular structure lightbox
CAS RN: 1511861-89-4

2-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid, Mixture of diastereomers

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Batchno.20260523 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1511861-89-4
  • Purity/Analytical Methods: >99.0%
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1511861-89-4 / 2-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid

Standard CAS: 1511861-89-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1511861-89-4
Multi CAS
No
Molecular Formula
C11H10ClFO2
Molecular Weight
228.650000
Exact Mass
228.035335
SMILES
C1CC(C1C2=C(C=C(C=C2)Cl)F)C(=O)O
InChI
InChI=1S/C11H10ClFO2/c12-6-1-2-8(10(13)5-6)7-3-4-9(7)11(14)15/h1-2,5,7,9H,3-4H2,(H,14,15)
InChIKey
RUSMVFLKTIIRDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.51
TPSA
37.3

LogP / Solubility

WLOGP
3.06
MLOGP
2.69
XLogP3
2.9
Consensus LogP
2.88
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly 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)
-1.94

Drug-likeness / Medicinal Chemistry

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

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