Baricitinib Impurity 116

C₁₈H₃₆B₂O₆ — CID 139055184

About Baricitinib Impurity 116

Baricitinib Impurity 116 (PubChem CID 139055184) has the molecular formula C₁₈H₃₆B₂O₆ and a molecular weight of 370.10 g/mol. Its IUPAC name is 2-[2,3-dimethyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]butan-2-yl]oxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: Baricitinib Impurity 116
• PubChem CID: 139055184
• Molecular Formula: C₁₈H₃₆B₂O₆
• Molecular Weight: 370.10 g/mol
• Exact Mass: 370.27
• IUPAC Name: 2-[2,3-dimethyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]butan-2-yl]oxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(OC(C)(C)C(C)(C)OB2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C18H36B2O6/c1-13(2)14(3,4)22-19(21-13)25-17(9,10)18(11,12)26-20-23-15(5,6)16(7,8)24-20/h1-12H3
• InChIKey: IRMMXCCNPHKSKC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.10
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Baricitinib Impurity 116?

The IUPAC name of Baricitinib Impurity 116 (CID 139055184) is 2-[2,3-dimethyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]butan-2-yl]oxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for Baricitinib Impurity 116?

The canonical SMILES for Baricitinib Impurity 116 is CC1(C)OB(OC(C)(C)C(C)(C)OB2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of Baricitinib Impurity 116?

The InChIKey is IRMMXCCNPHKSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36B2O6/c1-13(2)14(3,4)22-19(21-13)25-17(9,10)18(11,12)26-20-23-15(5,6)16(7,8)24-20/h1-12H3.

What are the key properties of Baricitinib Impurity 116?

Baricitinib Impurity 116 has a molecular weight of 370.10 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Baricitinib Impurity 116 is sourced from PubChem (CID 139055184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139055184 — identifiers, structure, computed properties (public domain)

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