1,3-benzodioxole-5-carbaldehyde
CAS No.：
Cat. No.: SC251202
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Product Name :1,3-benzodioxole-5-carbaldehyde
Cat. No.: :SC251202
Purity / Specification :—
CAS No. :120-57-0
MDL No. :—
Molecular Formula :C8H6O3
LogP :1.10
Molecular Weight :150.13
TPSA :35.5
Category :Building Blocks
HSN Code :—
SMILES Code :C1OC2=C(O1)C=C(C=C2)C=O
Melting Point :99 °F (NTP, 1992)
InChI Key : :SATCULPHIDQDRE-UHFFFAOYSA-N
Boiling Point :505 °F at 760 mmHg (NTP, 1992)
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 150.1 Da
LogP ≤ 5✓ 1.10
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i64/100
Moderate — typical building block
Predicted LogP
i1.10log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 35.5Ų · 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.