![CAS 360778-55-8 3-[(2,4-DICHLOROBENZYL)OXY]BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB6388630(2).gif)
CAS RN: 360778-55-8
3-[(2,4-DICHLOROBENZYL)OXY]BENZOIC ACID
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS360778-55-8
- Purity/Analytical Methods: >99.0%
360778-55-8 / 3-[(2,4-dichlorophenyl)methoxy]benzoic acid
Basic Information
CAS
360778-55-8
Multi CAS
No
Molecular Formula
C14H10CL2O3
Molecular Weight
297.100000
Exact Mass
296.000700
InChI
InChI=1S/C14H10Cl2O3/c15-11-5-4-10(13(16)7-11)8-19-12-3-1-2-9(6-12)14(17)18/h1-7H,8H2,(H,17,18)
InChIKey
HYYJRKVTWQOQRO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.2
TPSA
46.53
LogP / Solubility
WLOGP
4.27
MLOGP
3.77
XLogP3
4.4
Consensus LogP
4.15
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
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)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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