3,4-dihydro-2H-chromene-2-carboxylic acid
CAS No.：
Cat. No.: SC20101
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Product Name :3,4-dihydro-2H-chromene-2-carboxylic acid
Cat. No.: :SC20101
Purity / Specification :—
CAS No. :51939-71-0
MDL No. :MFCD27929472
Molecular Formula :C10H10O3
LogP :1.90
Molecular Weight :178.19
TPSA :46.5
Category :Building Blocks
HSN Code :—
SMILES Code :O=C(O)C1CCc2ccccc2O1
Melting Point :—
InChI Key : :SFLFCQJQOIZMHF-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 178.2 Da
LogP ≤ 5✓ 1.90
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i74/100
Good drug-like profile
Predicted LogP
i1.90log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 46.5Ų · 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.