[2-chloro-2-propan-2-ylidene-cyclopropyl]methanol

CAS No.：

Cat. No.: SC25930

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Product Name :[2-chloro-2-propan-2-ylidene-cyclopropyl]methanol

Cat. No.: :SC25930

Purity / Specification :—

CAS No. :1782918-35-7

MDL No. :NA

Molecular Formula :C₁₀H₁₃ClO

LogP :2.96

Molecular Weight :184.66

TPSA :20.2

Category :Building Blocks

HSN Code :—

SMILES Code :CC(C)c1ccc(Cl)cc1CO

Melting Point :—

InChI Key : :NKLCEDTVGDRQMK-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✓ 184.7 Da

LogP ≤ 5✓ 2.96

HBD ≤ 5✓ 1

HBA ≤ 10✓ 1

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

63/100

Moderate — typical building block

Predicted LogP

2.96log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 20.2Å² · 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.