![CAS 103146-25-4 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/103146-25-4.gif)
CAS RN: 103146-25-4
4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260310 | 50mg / 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS103146-25-4
- Purity/Analytical Methods: >99.0%
103146-25-4 / 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile | Citadiol | 4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile
Basic Information
CAS
103146-25-4
Multi CAS
Yes
Molecular Formula
C20H23FN2O2
Molecular Weight
342.400000
Exact Mass
342.174356
SMILES
CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O
InChI
InChI=1S/C20H23FN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-9,12,24-25H,3,10-11,14H2,1-2H3
InChIKey
GNULRNVWXYXBQY-UHFFFAOYSA-N
Synonyms
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
Citadiol
4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile
2FZ7LD4B44
DTXSID60908215
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.27
TPSA
67.49
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.2
Consensus LogP
2.47
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral]
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501
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