2-chloro-5-(1H-pyrrol-1-yl)pyridine

• ChemBase ID: 115948
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: n1(c2cnc(cc2)Cl)cccc1
• Canonical SMILES: Clc1ccc(cn1)n1cccc1
• InChI: InChI=1S/C9H7ClN2/c10-9-4-3-8(7-11-9)12-5-1-2-6-12/h1-7H
• InChIKey: GPKNWRBSJOKYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 2-chloro-5-(pyrrol-1-yl)pyridine
• Synonyms: 2-chloro-5-(1H-pyrrol-1-yl)pyridine

Database IDs

• MDL Number: MFCD06496240
• PubChem SID: 162100712
• PubChem CID: 16195234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.138583
• LogD (pH = 7.4): 2.1385999
• Log P: 2.1386
• Molar Refractivity: 59.5196 cm^3
• Polarizability: 19.32718 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.84453

Product Information

• Purity: 95%