3,4-dihydroxy-5-nitrobenzaldehyde

CAS No.：

Cat. No.: SC251547

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Product Name :3,4-dihydroxy-5-nitrobenzaldehyde

Cat. No.: :SC251547

Purity / Specification :—

CAS No. :116313-85-0

MDL No. :—

Molecular Formula :C₇H₅NO₅

LogP :1.10

Molecular Weight :183.12

TPSA :103.0

Category :API Impurities

HSN Code :—

SMILES Code :C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=O

Melting Point :—

InChI Key : :BBFJODMCHICIAA-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✓ 183.1 Da

LogP ≤ 5✓ 1.10

HBD ≤ 5✓ 2

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

64/100

Moderate — typical building block

Predicted LogP

1.10log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 103.0Å² · 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.