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CAS 19858-57-2 2-AMINO-6-CHLORO-4-(CYANOMETHYL)PYRIDINE-3,5-DICARBONITRILE molecular structure lightbox
CAS RN: 19858-57-2

2-AMINO-6-CHLORO-4-(CYANOMETHYL)PYRIDINE-3,5-DICARBONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250324 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS19858-57-2
  • Purity/Analytical Methods: >99.0%
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19858-57-2 / 2-amino-6-chloro-4-(cyanomethyl)pyridine-3,5-dicarbonitrile

Standard CAS: 19858-57-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19858-57-2
Multi CAS
No
Molecular Formula
C9H4ClN5
Molecular Weight
217.610000
Exact Mass
217.015523
SMILES
C(C#N)C1=C(C(=NC(=C1C#N)Cl)N)C#N
InChI
InChI=1S/C9H4ClN5/c10-8-6(3-12)5(1-2-11)7(4-13)9(14)15-8/h1H2,(H2,14,15)
InChIKey
OJWPYQNAVPIGTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
52.41
TPSA
110.28

LogP / Solubility

WLOGP
1.13
MLOGP
0.99
XLogP3
1.1
Consensus LogP
1.07
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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