3-hydroxy-1,2-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 126881
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: O=c1c(O)c(n(cc1)C)C
• Canonical SMILES: Cn1ccc(=O)c(c1C)O
• InChI: InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3
• InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1,2-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: ferriprox
• Brand Name: Ferriprox
• Synonyms: Deferiprone; 3-Hydroxy-1,2-dimethylpyridin-4(1H)-one; Deferiprone; 3-Hydroxy-1,2-dimethyl-4(1H)-pyridone; 1,2-二甲基-3-羟基-4-吡啶酮

Database IDs

• CAS Number: 30652-11-0
• MDL Number: MFCD00134497
• PubChem SID: 162221207; 24863630
• PubChem CID: 2972
• CHEBI ID: 68554
• ATC CODE: V03AC02
• CHEMBL: 70927
• Chemspider ID: 2866
• KEGG ID: D07416
• Unique Ingredient Identifier: 2BTY8KH53L
• Wikipedia Title: Deferiprone

CALCULATED PROPERTIES

• Acid pKa: 11.81864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61204773
• LogD (pH = 7.4): 0.6120314
• Log P: 0.612048
• Molar Refractivity: 40.6976 cm^3
• Polarizability: 14.256086 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272-275 °C(lit.)

Safety Information

• RTECS: UU7785940
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others
• Admin Routes: Oral
• Excretion: Renal (75 to 90% in 24 hours)
• Half Life: 2 to 3 hours
• Metabolism: Glucuronidation
• Legal Status: Rx-only (US)
• Pregnancy Category: D (US)
• US Licence: Deferiprone
• EU Licence: Ferriprox

Product Information

• Purity: 95+%; 98%
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C7H9NO2

DETAILS

Sigma Aldrich - 379409

Packaging
5, 25 g in glass bottle