3-(1H-pyrrol-1-ylmethyl)pyridine

• ChemBase ID: 80970
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1(cccc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cn1cccc1
• InChI: InChI=1S/C10H10N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h1-8H,9H2
• InChIKey: PJVWPGGKILHMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-ylmethyl)pyridine
• IUPAC Traditional name: 3-(pyrrol-1-ylmethyl)pyridine
• Synonyms: 3-(Pyrrol-1-ylmethyl)pyridine; 3-(1H-pyrrol-1-ylmethyl)pyridine; 3-(吡咯-1-甲基)吡啶

Database IDs

• CAS Number: 80866-95-1
• EC Number: 279-598-2
• MDL Number: MFCD00006405
• PubChem SID: 24851819; 162068089
• PubChem CID: 697607

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6116877
• LogD (pH = 7.4): 1.7808049
• Log P: 1.7836066
• Molar Refractivity: 48.1692 cm^3
• Polarizability: 18.50777 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-64 °C(lit.); 59-64°C

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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10N2

DETAILS

Sigma Aldrich - 197033

Packaging
1, 5 g in glass bottle