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CAS 1783741-84-3 1-Difluoromethyl-cyclopentanecarboxylic acid molecular structure lightbox
CAS RN: 1783741-84-3

1-Difluoromethyl-cyclopentanecarboxylic acid

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Batchno.20251119 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1783741-84-3
  • Purity/Analytical Methods: >99.0%
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1783741-84-3 / 1-(difluoromethyl)cyclopentane-1-carboxylic acid

Standard CAS: 1783741-84-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1783741-84-3
Multi CAS
No
Molecular Formula
C7H10F2O2
Molecular Weight
164.150000
Exact Mass
164.064886
SMILES
C1CCC(C1)(C(F)F)C(=O)O
InChI
InChI=1S/C7H10F2O2/c8-5(9)7(6(10)11)3-1-2-4-7/h5H,1-4H2,(H,10,11)
InChIKey
KFBQNHZHLRBJIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.54
TPSA
37.3

LogP / Solubility

WLOGP
1.9
MLOGP
1.66
XLogP3
2
Consensus LogP
1.85
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately 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)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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