![CAS 2229448-80-8 1-([1,1′-biphenyl]-2-yl)-2,2-difluorocyclopropane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2229448-80-8.gif)
CAS RN: 2229448-80-8
1-([1,1′-biphenyl]-2-yl)-2,2-difluorocyclopropane-1-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260613 | 100mg / 500mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS2229448-80-8
- Purity/Analytical Methods: >99.0%
2229448-80-8 / 2,2-difluoro-1-(2-phenylphenyl)cyclopropane-1-carboxylic acid
Basic Information
CAS
2229448-80-8
Multi CAS
No
Molecular Formula
C16H12F2O2
Molecular Weight
274.260000
Exact Mass
274.080536
SMILES
C1C(C1(F)F)(C2=CC=CC=C2C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C16H12F2O2/c17-16(18)10-15(16,14(19)20)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
InChIKey
WVJSHJSHYRUJGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
70.76
TPSA
37.3
LogP / Solubility
WLOGP
3.72
MLOGP
3.28
XLogP3
3.7
Consensus LogP
3.57
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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