CAS RN: 1529329-33-6
1-(2,2-DIFLUOROETHYL)CYCLOBUTANE-1-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260521 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1529329-33-6
- Purity/Analytical Methods: >99.0%
1529329-33-6 / 1-(2,2-difluoroethyl)cyclobutane-1-carboxylic acid
Basic Information
CAS
1529329-33-6
Multi CAS
No
Molecular Formula
C7H10F2O2
Molecular Weight
164.150000
Exact Mass
164.064886
SMILES
C1CC(C1)(CC(F)F)C(=O)O
InChI
InChI=1S/C7H10F2O2/c8-5(9)4-7(6(10)11)2-1-3-7/h5H,1-4H2,(H,10,11)
InChIKey
YVDNLJJRPYJSCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.54
TPSA
37.3
LogP / Solubility
WLOGP
1.9
MLOGP
1.66
XLogP3
1.8
Consensus LogP
1.79
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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
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, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501
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