Tert-butyl 7-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

CAS No.：

Cat. No.: SC251208

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Product Name :Tert-butyl 7-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

Cat. No.: :SC251208

Purity / Specification :—

CAS No. :253801-24-0

MDL No. :—

Molecular Formula :C₁₅H₁₉NO₃

LogP :2.10

Molecular Weight :261.32

TPSA :46.6

Category :CRO / Contract Research

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)C=O

Melting Point :—

InChI Key : :RGDRYXCSOMYMKK-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✓ 261.3 Da

LogP ≤ 5✓ 2.10

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

89/100

Excellent drug-like profile

Predicted LogP

2.10log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 46.6Å² · 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.