(5S)-1-(2H3)methyl-5-(pyridin-3-yl)pyrrolidin-2-one

• ChemBase ID: 157293
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: CN1[C@@H](CCC1=O)c1cccnc1
• Canonical SMILES: O=C1CC[C@H](N1C)c1cccnc1
• InChI: InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
• InChIKey: UIKROCXWUNQSPJ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-1-(^2H₃)methyl-5-(pyridin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: (5S)-1-(^2H₃)methyl-5-(pyridin-3-yl)pyrrolidin-2-one
• Synonyms: (±)-Cotinine-(methyl-d3) solution; 可替宁-d3 溶液

Database IDs

• CAS Number: 202656-15-3
• EC Number: 200-659-6
• MDL Number: MFCD00083283
• PubChem SID: 24882042; 162251430
• PubChem CID: 12358838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14203912
• LogD (pH = 7.4): 0.20968148
• Log P: 0.21063453
• Molar Refractivity: 49.2805 cm^3
• Polarizability: 19.111336 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Concentration: 1 mg/mL in methanol
• Grade: drug standard
• Isotopic Purity: 99 atom % D
• Suitability: suitable for 1694 per US EPA
• Empirical Formula (Hill Notation): C10D3H9N2O