3-[(1S)-1-(dimethylamino)ethyl]phenol

CAS No.：

Cat. No.: SC251594

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Product Name :3-[(1S)-1-(dimethylamino)ethyl]phenol

Cat. No.: :SC251594

Purity / Specification :—

CAS No. :139306-10-8

MDL No. :—

Molecular Formula :C₁₀H₁₅NO

LogP :1.80

Molecular Weight :165.24

TPSA :23.5

Category :API Impurities

HSN Code :—

SMILES Code :C[C@@H](C1=CC(=CC=C1)O)N(C)C

Melting Point :—

InChI Key : :GQZXRLWUYONVCP-QMMMGPOBSA-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✓ 165.2 Da

LogP ≤ 5✓ 1.80

HBD ≤ 5✓ 1

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

63/100

Moderate — typical building block

Predicted LogP

1.80log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 23.5Å² · 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.