6-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 309163
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c12nc(ccc2cc[nH]1)CCl
• Canonical SMILES: ClCc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C8H7ClN2/c9-5-7-2-1-6-3-4-10-8(6)11-7/h1-4H,5H2,(H,10,11)
• InChIKey: VDJZAHDFLSNLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 6-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 6-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8850842
• LogD (pH = 7.4): 1.8904426
• Log P: 1.8905114
• Molar Refractivity: 44.2849 cm^3
• Polarizability: 17.627043 Å^3
• Polar Surface Area: 28.68 Å^2