![CAS 6280-43-9 4-[(4-chlorophenyl)methyl]benzene-1,3-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/6280-43-9.gif)
CAS RN: 6280-43-9
4-[(4-chlorophenyl)methyl]benzene-1,3-diol
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS6280-43-9
- Purity/Analytical Methods: >99.0%
6280-43-9 / 4-[(4-chlorophenyl)methyl]benzene-1,3-diol
Basic Information
CAS
6280-43-9
Multi CAS
Yes
Molecular Formula
C13H11CLO2
Molecular Weight
234.680000
Exact Mass
234.044757
InChI
InChI=1S/C13H11ClO2/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)8-13(10)16/h1-6,8,15-16H,7H2
InChIKey
MJYNBOVNNIZYEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.03
TPSA
40.46
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
3.8
Consensus LogP
3.36
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78
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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