5-iodo-2-(pyrrolidin-1-yl)pyridine

• ChemBase ID: 23896
• Molecular Formular: C9H11IN2
• Molecular Mass: 274.10151
• Monoisotopic Mass: 273.99669636
• SMILES: c1(ccc(cn1)I)N1CCCC1
• Canonical SMILES: Ic1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C9H11IN2/c10-8-3-4-9(11-7-8)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
• InChIKey: PAGIQNSDEQQUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 5-iodo-2-(pyrrolidin-1-yl)pyridine
• Synonyms: 5-Iodo-2-(1-pyrrolidinyl)pyridine; 5-Iodo-2-pyrrolidin-1ylpyridine; 5-碘-2-(1-吡咯烷基)吡啶

Database IDs

• CAS Number: 494771-62-9
• MDL Number: MFCD07781186
• PubChem SID: 160987203
• PubChem CID: 21914402

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7290385
• LogD (pH = 7.4): 2.791948
• Log P: 2.7928166
• Molar Refractivity: 59.5467 cm^3
• Polarizability: 22.347883 Å^3
• Polar Surface Area: 16.13 Å^2

PROPERTIES

Physical Property

• Melting Point: 104-109 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-37; 7/9-24/25-26-36/37/39-51
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11IN2

DETAILS

Sigma Aldrich - 714364

Packaging
250 mg in glass bottle