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CAS 214263-01-1 1-(2-CHLORO-4-FLUOROPHENYL)CYCLOPENTANECARBOXYLIC ACID, 98 molecular structure lightbox
CAS RN: 214263-01-1

1-(2-CHLORO-4-FLUOROPHENYL)CYCLOPENTANECARBOXYLIC ACID, 98

  • Product code: SSC-102719
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 214263-01-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

214263-01-1 / 1-(2-chloro-4-fluorophenyl)cyclopentane-1-carboxylic acid

Standard CAS: 214263-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214263-01-1
Multi CAS
No
Molecular Formula
C12H12ClFO2
Molecular Weight
242.670000
Exact Mass
242.050986
SMILES
C1CCC(C1)(C2=C(C=C(C=C2)F)Cl)C(=O)O
InChI
InChI=1S/C12H12ClFO2/c13-10-7-8(14)3-4-9(10)12(11(15)16)5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKey
RKEURCWSQHENQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.19
TPSA
37.3

LogP / Solubility

WLOGP
3.38
MLOGP
2.98
XLogP3
3.5
Consensus LogP
3.29
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
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)
-1.8

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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