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

• ChemBase ID: 18914
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c12ncc(cc1cc[nH]2)Cl
• Canonical SMILES: Clc1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C7H5ClN2/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)
• InChIKey: MFZQJIKENSPRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-chloro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Chloro-1H-pyrrolo[2,3-b]pyridine; 5-Chloro-1H-pyrrolo[2,3-b]pyridine; 5-Chloro-7-azaindole

Database IDs

• CAS Number: 866546-07-8
• MDL Number: MFCD06659676
• PubChem SID: 160982221
• PubChem CID: 24229213

CALCULATED PROPERTIES

• Acid pKa: 15.281926
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8254688
• LogD (pH = 7.4): 1.8258374
• Log P: 1.8258421
• Molar Refractivity: 39.745 cm^3
• Polarizability: 15.842259 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 162 °C; 161-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - ADE000883

Other Notes
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