3-(4,5-dihydro-1H-pyrrol-2-yl)pyridine

• ChemBase ID: 12358
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1cncc(c1)C1=CCCN1
• Canonical SMILES: c1ccc(cn1)C1=CCCN1
• InChI: InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3-5,7,11H,2,6H2
• InChIKey: VSECEWAIAJHRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dihydro-1H-pyrrol-2-yl)pyridine
• IUPAC Traditional name: myosmine
• Synonyms: Myosmine

Database IDs

• CAS Number: 532-12-7
• MDL Number: MFCD00052019
• PubChem SID: 160975665
• PubChem CID: 68282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1473536
• LogD (pH = 7.4): -0.41915995
• Log P: 0.44723016
• Molar Refractivity: 45.8537 cm^3
• Polarizability: 17.042221 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C
• Boiling Point: 82-83°C/0.5mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL, MOISTURE SENSITIVE, HYGROSCOPIC
• RTECS: UT7660000
• TSCA Listed: false

Product Information

• Purity: 98%