2,3,4-trimethylpentan-2-ylidenecyclopropane
CAS No.：
Cat. No.: SC25929
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Product Name :2,3,4-trimethylpentan-2-ylidenecyclopropane
Cat. No.: :SC25929
Purity / Specification :—
CAS No. :1934399-41-3
MDL No. :NA
Molecular Formula :C9H16N2
LogP :2.41
Molecular Weight :152.24
TPSA :17.8
Category :Building Blocks
HSN Code :—
SMILES Code :Cc1ccn(C(C)C(C)C)n1
Melting Point :—
InChI Key : :ZQUHIIKKPNNFHS-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✓ 152.2 Da
LogP ≤ 5✓ 2.41
HBD ≤ 5✓ 0
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i61/100
Moderate — typical building block
Predicted LogP
i2.41log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 17.8Ų · 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.