CAS RN: 170019-18-8
3-CHLORO-3′-FLUOROBENZHYDROL
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250828 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS170019-18-8
- Purity/Analytical Methods: >99.0%
170019-18-8 / (3-chlorophenyl)-(3-fluorophenyl)methanol
Basic Information
CAS
170019-18-8
Multi CAS
No
Molecular Formula
C13H10ClFO
Molecular Weight
236.670000
Exact Mass
236.040421
SMILES
C1=CC(=CC(=C1)F)C(C2=CC(=CC=C2)Cl)O
InChI
InChI=1S/C13H10ClFO/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8,13,16H
InChIKey
XQZHFEJWMCBAQY-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
1
H-bond donors
1
Molar refractivity
61.91
TPSA
20.23
LogP / Solubility
WLOGP
3.56
MLOGP
3.14
XLogP3
3.5
Consensus LogP
3.4
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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)
-1.64
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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