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

• ChemBase ID: 23855
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1cnc2c(c1)[nH]cc2
• Canonical SMILES: c1cnc2c(c1)[nH]cc2
• InChI: InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H
• InChIKey: XWIYUCRMWCHYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 4-azaindole
• Synonyms: 1H-pyrrolo[3,2-b]pyridine; 1H-Pyrrolo[3,2-b]pyridine; 1H-Pyrrolo[3,2-b]pyridine; 4-Azaindole

Database IDs

• CAS Number: 272-49-1
• MDL Number: MFCD00971977
• PubChem SID: 160987162
• PubChem CID: 9226

CALCULATED PROPERTIES

• Acid pKa: 14.368513
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1572884
• LogD (pH = 7.4): 1.2390258
• Log P: 1.2401857
• Molar Refractivity: 34.6156 cm^3
• Polarizability: 14.711111 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H6N2

DETAILS

Sigma Aldrich - ADE000968

Other Notes
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