5H,6H,7H-cyclopenta[b]pyridine

• ChemBase ID: 67458
• Molecular Formular: C8H9N
• Molecular Mass: 119.16376
• Monoisotopic Mass: 119.07349929
• SMILES: c12c(cccn1)CCC2
• Canonical SMILES: c1cnc2c(c1)CCC2
• InChI: InChI=1S/C8H9N/c1-3-7-4-2-6-9-8(7)5-1/h2,4,6H,1,3,5H2
• InChIKey: KRNSYSYRLQDHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-cyclopenta[b]pyridine
• IUPAC Traditional name: 5H,6H,7H-cyclopenta[b]pyridine
• Synonyms: 6,7-Dihydro-5H-cyclopenta[b]pyridine; 7-Azaindane; 5H,6H,7H-cyclopenta[b]pyridine; 2,3-Cyclopentenopyridine; 6,7-Dihydro-5H-cyclopanta[b]pyridine; 6,7-Dihydro-5H-cyclopenta[b]pyridine; 2,3-Cyclopentenopyridine; 2,3-环戊烷并吡啶; 6,7-二氢-5H-环戊并[b]吡啶; 2,3-环戊烯并吡啶

Database IDs

• CAS Number: 533-37-9
• EC Number: 208-564-1
• MDL Number: MFCD00005933
• PubChem SID: 24851832; 162033193
• PubChem CID: 68292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0620794
• LogD (pH = 7.4): 1.6207292
• Log P: 1.6371748
• Molar Refractivity: 36.3585 cm^3
• Polarizability: 14.080879 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88 °C/11 mmHg(lit.); 87-88°C/11mm; 87-88°C/11mm
• Flash Point: 152.6 °F; 67 °C; 67°C(153°F)
• Density: 1.018 g/mL at 25 °C(lit.); 1.036
• Refractive Index: 1.5440; n20/D 1.544(lit.)
• Hydrophobicity(logP): 1.658

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C8H9N

DETAILS

Sigma Aldrich - 197491

Packaging
25 g in glass bottle
Application
For a review of the chemical reactions of 2,3-cycloalkenopyridines.1