6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
CAS No.：
Cat. No.: SC23377
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Product Name :6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
Cat. No.: :SC23377
Purity / Specification :—
CAS No. :54-95-5
MDL No. :MFCD00005939
Molecular Formula :C6H10N4
LogP :0.10
Molecular Weight :138.17
TPSA :43.6
Category :Building Blocks
HSN Code :—
SMILES Code :C1CCc2nnnn2CC1
Melting Point :135 to 136 °F (NTP, 1992)
InChI Key : :CWRVKFFCRWGWCS-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 138.2 Da
LogP ≤ 5✓ 0.10
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i58/100
Moderate — typical building block
Predicted LogP
i0.10log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 43.6Ų · 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.