Methyl 2-isocyanato-6-methylbenzoate

CAS No.：

Cat. No.: SC24789

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Product Name :Methyl 2-isocyanato-6-methylbenzoate

Cat. No.: :SC24789

Purity / Specification :—

CAS No. :123102-41-0

MDL No. :—

Molecular Formula :C₁₀H₉NO₃

LogP :2.90

Molecular Weight :191.19

TPSA :55.7

Category :Building Blocks

HSN Code :—

SMILES Code :COC(=O)c1c(C)cccc1N=C=O

Melting Point :—

InChI Key : :QTYAXKJESMURED-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✓ 191.2 Da

LogP ≤ 5✓ 2.90

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

78/100

Good drug-like profile

Predicted LogP

2.90log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 55.7Å² · 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.