2-chloro-5H-pyrrolo[2,3-b]pyrazine

CAS No.：

Cat. No.: SC251069

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Product Name :2-chloro-5H-pyrrolo[2,3-b]pyrazine

Cat. No.: :SC251069

Purity / Specification :—

CAS No. :889447-19-2

MDL No. :MFCD11518976

Molecular Formula :C₆H₄ClN₃

LogP :1.30

Molecular Weight :153.57

TPSA :41.6

Category :CRO / Contract Research

HSN Code :—

SMILES Code :C1=CNC2=NC=C(N=C21)Cl

Melting Point :—

InChI Key : :RORAIVYFQFAIAF-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 153.6 Da

LogP ≤ 5✓ 1.30

HBD ≤ 5✓ 1

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

65/100

Moderate — typical building block

Predicted LogP

1.30log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 41.6Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.