Pirbuterol

C₁₂H₂₀N₂O₃ — CID 4845

About Pirbuterol

Pirbuterol (PubChem CID 4845) has the molecular formula C₁₂H₂₀N₂O₃ and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol.

Molecular Properties

• Compound Name: Pirbuterol
• PubChem CID: 4845
• Molecular Formula: C₁₂H₂₀N₂O₃
• Molecular Weight: 240.30 g/mol
• Exact Mass: 240.15
• IUPAC Name: 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol
• SMILES: CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
• InChI: InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3
• InChIKey: VQDBNKDJNJQRDG-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 85.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.30
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Pirbuterol?

The IUPAC name of Pirbuterol (CID 4845) is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol.

What is the SMILES notation for Pirbuterol?

The canonical SMILES for Pirbuterol is CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.

What is the InChIKey of Pirbuterol?

The InChIKey is VQDBNKDJNJQRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3.

What are the key properties of Pirbuterol?

Pirbuterol has a molecular weight of 240.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Pirbuterol is sourced from PubChem (CID 4845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4845 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2199 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.