CAS RN: 115204-76-7
4-((2,6-dichloro-9h-purin-9-yl)methyl)benzonitrile
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250210 | 50mg / 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS115204-76-7
- Purity/Analytical Methods: >99.0%
115204-76-7 / 4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile
4-((2,6-dichloro-9h-purin-9-yl)methyl)benzonitrile | Benzonitrile, 4-[(2,6-dichloro-9H-purin-9-yl)methyl]- | 4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile
Basic Information
CAS
115204-76-7
Multi CAS
No
Molecular Formula
C13H7Cl2N5
Molecular Weight
304.130000
Exact Mass
303.007851
SMILES
C1=CC(=CC=C1CN2C=NC3=C2N=C(N=C3Cl)Cl)C#N
InChI
InChI=1S/C13H7Cl2N5/c14-11-10-12(19-13(15)18-11)20(7-17-10)6-9-3-1-8(5-16)2-4-9/h1-4,7H,6H2
InChIKey
VZOAGHRMLRLXBE-UHFFFAOYSA-N
Synonyms
4-((2,6-dichloro-9h-purin-9-yl)methyl)benzonitrile
Benzonitrile, 4-[(2,6-dichloro-9H-purin-9-yl)methyl]-
4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile
4-[(2,6-Dichloro-9H-purin-9-yl)methyl]benzonitrile
SCHEMBL822916
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
75.6
TPSA
67.39
LogP / Solubility
WLOGP
3.05
MLOGP
2.7
XLogP3
3.3
Consensus LogP
3.02
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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