1-benzyl-7-chloro-1H-pyrrolo[2,3-c]pyridine

• ChemBase ID: 273483
• Molecular Formular: C14H11ClN2
• Molecular Mass: 242.70354
• Monoisotopic Mass: 242.06107604
• SMILES: n1(c2c(nccc2cc1)Cl)Cc1ccccc1
• Canonical SMILES: Clc1nccc2c1n(cc2)Cc1ccccc1
• InChI: InChI=1S/C14H11ClN2/c15-14-13-12(6-8-16-14)7-9-17(13)10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: QZOJOGBKARHDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-7-chloro-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 1-benzyl-7-chloropyrrolo[2,3-c]pyridine
• Synonyms: 1-benzyl-7-chloro-1H-pyrrolo[2,3-c]pyridine

Database IDs

• MDL Number: MFCD18785488
• PubChem SID: 164329393
• PubChem CID: 52908313

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6266286
• LogD (pH = 7.4): 3.6267054
• Log P: 3.6267064
• Molar Refractivity: 70.363 cm^3
• Polarizability: 27.969746 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.579

Product Information

• Purity: 95%