(3S,4R)-3-Methyl-β-oxo-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]octane-1-propanenitrile
[CAS 1263774-59-9]

Identification

• Name: (3S,4R)-3-Methyl-β-oxo-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]octane-1-propanenitrile
• Synonyms: Delgocitinib
• Molecular Formula: C₁₆H₁₈N₆O
• Molecular Weight: 310.35
• CAS Registry Number: 1263774-59-9
• EC Number: 849-957-3
• SMILES: C(CC#N)(=O)N1[C@@]2(CN(CC2)C3=C4C(=NC=N3)NC=C4)[C@@H](C)C1

Properties

• Solubility: Freely soluble (200 g/L) (25 °C), Calc.^*
• pKa: -0.65±0.40 (Most acidic 25 °C), Calc.^*
• Density: 1.41±0.1 g/cm³ (20 °C 760 Torr), Calc.^*

^* Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2022 ACD/Labs)

Safety Data

• Hazard Symbols: GHS06
• Risk Statements: H301
• Safety Statements: P264-P270-P301+P316-P321-P330-P405-P501

Hazard Classification

Hazard	Class	Category Code	Hazard Statement
Acute toxicity	Acute Tox.	3	H301