5H,6H,7H,8H,9H-cyclohepta[b]pyridine

• ChemBase ID: 150317
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: c1cc2c(nc1)CCCCC2
• Canonical SMILES: C1CCc2c(CC1)cccn2
• InChI: InChI=1S/C10H13N/c1-2-5-9-6-4-8-11-10(9)7-3-1/h4,6,8H,1-3,5,7H2
• InChIKey: CULUYAUTCSKQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H-cyclohepta[b]pyridine
• IUPAC Traditional name: 5H,6H,7H,8H,9H-cyclohepta[b]pyridine
• Synonyms: 6,7,8,9-Tetrahydro-5H-cyclohepta[b]pyridine; 2,3-Cycloheptenopyridine; 6,7,8,9-四氢-5H-环庚烷并[b]吡啶; 2,3-环己吡啶

Database IDs

• CAS Number: 7197-96-8
• EC Number: 230-568-7
• MDL Number: MFCD00006931
• PubChem SID: 162244478; 24851834
• PubChem CID: 81616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.947733
• LogD (pH = 7.4): 2.5096695
• Log P: 2.526312
• Molar Refractivity: 45.5605 cm^3
• Polarizability: 17.77332 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-98 °C/11 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.942 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.54(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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: 97%
• Empirical Formula (Hill Notation): C10H13N

DETAILS

Sigma Aldrich - 197513

Packaging
1 g in glass bottle