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

• ChemBase ID: 235933
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: n1(c2c(nccc2cc1)Cl)C
• Canonical SMILES: Cn1ccc2c1c(Cl)ncc2
• InChI: InChI=1S/C8H7ClN2/c1-11-5-3-6-2-4-10-8(9)7(6)11/h2-5H,1H3
• InChIKey: LUKGSNKDUABBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19687900
• PubChem SID: 164291843
• PubChem CID: 59424476

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9021527
• LogD (pH = 7.4): 1.9022323
• Log P: 1.9022332
• Molar Refractivity: 45.7504 cm^3
• Polarizability: 18.3447 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%