CAS RN: 1021871-34-0
3-fluoro-5-(hydroxyMethyl)benzonitrile
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250825 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1021871-34-0
- Purity/Analytical Methods: >99.0%
1021871-34-0 / 3-fluoro-5-(hydroxymethyl)benzonitrile
Basic Information
CAS
1021871-34-0
Multi CAS
No
Molecular Formula
C8H6FNO
Molecular Weight
151.140000
Exact Mass
151.043342
SMILES
C1=C(C=C(C=C1C#N)F)CO
InChI
InChI=1S/C8H6FNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,11H,5H2
InChIKey
TVHYRQVLUQAAOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.04
TPSA
44.02
LogP / Solubility
WLOGP
1.19
MLOGP
1.04
XLogP3
0.9
Consensus LogP
1.04
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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