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CAS 1211526-07-6 5-(Chloromethyl)pyrazine-2-carbonitrile molecular structure lightbox
CAS RN: 1211526-07-6

5-(Chloromethyl)pyrazine-2-carbonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260302 25mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINC905130
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1211526-07-6 / 5-(chloromethyl)pyrazine-2-carbonitrile

5-(chloromethyl)pyrazine-2-carbonitrile | 5-(Chloromethyl)-2-pyrazinecarbonitrile | SCHEMBL7993754

Standard CAS: 1211526-07-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211526-07-6
Multi CAS
No
Molecular Formula
C6H4ClN3
Molecular Weight
153.570000
Exact Mass
153.009375
SMILES
C1=C(N=CC(=N1)C#N)CCl
InChI
InChI=1S/C6H4ClN3/c7-1-5-3-10-6(2-8)4-9-5/h3-4H,1H2
InChIKey
FWFUJQQQBDEGGC-UHFFFAOYSA-N
Synonyms
5-(chloromethyl)pyrazine-2-carbonitrile 5-(Chloromethyl)-2-pyrazinecarbonitrile SCHEMBL7993754 SCHEMBL30612279 DTXSID701279512

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
36.3
TPSA
49.57

LogP / Solubility

WLOGP
1.09
MLOGP
0.95
XLogP3
0.3
Consensus LogP
0.78
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-2.88

Drug-likeness / Medicinal Chemistry

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

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