6-chloro-1H,2H,3H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 247769
• Molecular Formular: C7H7ClN2
• Molecular Mass: 154.59688
• Monoisotopic Mass: 154.02977591
• SMILES: n1c2NCCc2ccc1Cl
• Canonical SMILES: Clc1ccc2c(n1)NCC2
• InChI: InChI=1S/C7H7ClN2/c8-6-2-1-5-3-4-9-7(5)10-6/h1-2H,3-4H2,(H,9,10)
• InChIKey: KBASFRHXGJCOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18256422
• PubChem SID: 164303679
• PubChem CID: 71758300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.685548
• LogD (pH = 7.4): 1.6869022
• Log P: 1.6869195
• Molar Refractivity: 43.5841 cm^3
• Polarizability: 15.388104 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%