CAS RN: 1707737-35-6
2,2-Difluoro-1-p-tolyl-cyclopropanecarboxylic acid
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1707737-35-6
- Purity/Analytical Methods: >99.0%
1707737-35-6 / 2,2-difluoro-1-(4-methylphenyl)cyclopropane-1-carboxylic acid
Basic Information
CAS
1707737-35-6
Multi CAS
No
Molecular Formula
C11H10F2O2
Molecular Weight
212.190000
Exact Mass
212.064886
SMILES
CC1=CC=C(C=C1)C2(CC2(F)F)C(=O)O
InChI
InChI=1S/C11H10F2O2/c1-7-2-4-8(5-3-7)10(9(14)15)6-11(10,12)13/h2-5H,6H2,1H3,(H,14,15)
InChIKey
WPRKRLACALEMHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.06
TPSA
37.3
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.4
Consensus LogP
2.28
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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