CAS RN: 1017788-66-7
4-CHLORO-7-HYDROXY-QUINOLINE-3-CARBONITRILE
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.20251102 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1017788-66-7
- Purity/Analytical Methods: >99.0%
1017788-66-7 / 4-chloro-7-hydroxyquinoline-3-carbonitrile
4-Chloro-7-hydroxyquinoline-3-carbonitrile | 4-Chloro-7-hydroxy-quinoline-3-carbonitrile | MFCD09261347
Basic Information
CAS
1017788-66-7
Multi CAS
No
Molecular Formula
C10H5ClN2O
Molecular Weight
204.610000
Exact Mass
204.009041
SMILES
C1=CC2=C(C(=CN=C2C=C1O)C#N)Cl
InChI
InChI=1S/C10H5ClN2O/c11-10-6(4-12)5-13-9-3-7(14)1-2-8(9)10/h1-3,5,14H
InChIKey
ATENTCYDIFPJRQ-UHFFFAOYSA-N
Synonyms
4-Chloro-7-hydroxyquinoline-3-carbonitrile
4-Chloro-7-hydroxy-quinoline-3-carbonitrile
MFCD09261347
3-Quinolinecarbonitrile, 4-chloro-7-hydroxy-
4-chloro-7-oxo-1H-quinoline-3-carbonitrile
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.13
TPSA
56.91
LogP / Solubility
WLOGP
2.47
MLOGP
2.17
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.22
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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