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CAS 137081-42-6 2-CHLORO-2-FLUOROCYCLOPROPANECARBOXYLIC ACID molecular structure lightbox
CAS RN: 137081-42-6

2-CHLORO-2-FLUOROCYCLOPROPANECARBOXYLIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260518 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS137081-42-6
  • Purity/Analytical Methods: >99.0%
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137081-42-6 / 2-chloro-2-fluorocyclopropane-1-carboxylic acid

Standard CAS: 137081-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137081-42-6
Multi CAS
No
Molecular Formula
C4H4ClFO2
Molecular Weight
138.520000
Exact Mass
137.988385
SMILES
C1C(C1(F)Cl)C(=O)O
InChI
InChI=1S/C4H4ClFO2/c5-4(6)1-2(4)3(7)8/h2H,1H2,(H,7,8)
InChIKey
FOAOSDYEDASXTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
25.43
TPSA
37.3

LogP / Solubility

WLOGP
1
MLOGP
0.87
XLogP3
0.8
Consensus LogP
0.89
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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