3-(1-nitrosopiperidin-2-yl)pyridine

• ChemBase ID: 157163
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c1cc(cnc1)C1CCCCN1N=O
• Canonical SMILES: O=NN1CCCCC1c1cccnc1
• InChI: InChI=1S/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2
• InChIKey: BXYPVKMROLGXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-nitrosopiperidin-2-yl)pyridine
• IUPAC Traditional name: 3-(1-nitrosopiperidin-2-yl)pyridine
• Synonyms: NAB; 1-Nitroso-2-(3-pyridyl)piperidine; 3-(1-Nitroso-2-piperidinyl)pyridine; N-Nitrosoanabasine; (R,S)-NAB; (R,S)-N-Nitroso Anabasine; 1-亚硝基-2-(3-吡啶基)哌啶; 3-(1-亚硝基-2-哌啶基)吡啶; N-亚硝基新烟草碱

Database IDs

• CAS Number: 37620-20-5
• MDL Number: MFCD01081833
• PubChem SID: 162251300
• PubChem CID: 14335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3881894
• LogD (pH = 7.4): 1.4546136
• Log P: 1.4555477
• Molar Refractivity: 54.3184 cm^3
• Polarizability: 20.375591 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H13N3O
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 75283

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706031

Toronto Research Chemicals - N524250

A metabolite of tobacco, a specific N-nitrosamines. Shows mutagenic effects; a potent esophageal carcinogen.

REFERENCES

• Idris, A.M., et al.: Carcinogenesis, 13, 1001 (1992)