![CAS 2229453-29-4 1-([1,1′-biphenyl]-4-yl)-2,2-difluorocyclopropane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2229453-29-4.gif)
CAS RN: 2229453-29-4
1-([1,1′-biphenyl]-4-yl)-2,2-difluorocyclopropane-1-carboxylic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS2229453-29-4
- Purity/Analytical Methods: >99.0%
2229453-29-4 / 2,2-difluoro-1-(4-phenylphenyl)cyclopropane-1-carboxylic acid
Basic Information
CAS
2229453-29-4
Multi CAS
No
Molecular Formula
C16H12F2O2
Molecular Weight
274.260000
Exact Mass
274.080536
SMILES
C1C(C1(F)F)(C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C16H12F2O2/c17-16(18)10-15(16,14(19)20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKey
ZEIIRAVLABWCTM-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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![CAS 2229836-07-9 (S)-3,3′-Bis[3,5-bis(trifluoromethyl)phenyl]-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl-2,2′-diyl Hydrogen Phosphate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2229836-07-9.gif)
