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CAS RN: 1374308-83-4
4-Chloro-5-hydroxy-2-Methylbenzonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250125 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1374308-83-4
- Purity/Analytical Methods: >99.0%
1374308-83-4 / 4-chloro-5-hydroxy-2-methylbenzonitrile
Basic Information
CAS
1374308-83-4
Multi CAS
No
Molecular Formula
C8H6ClNO
Molecular Weight
167.590000
Exact Mass
167.013792
SMILES
CC1=CC(=C(C=C1C#N)O)Cl
InChI
InChI=1S/C8H6ClNO/c1-5-2-7(9)8(11)3-6(5)4-10/h2-3,11H,1H3
InChIKey
LYLKRRSRVCCNAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.57
TPSA
44.02
LogP / Solubility
WLOGP
2.23
MLOGP
1.95
XLogP3
2.3
Consensus LogP
2.16
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-2.16
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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