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

• ChemBase ID: 64409
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: [nH]1ccc2c1ccnc2
• Canonical SMILES: c1ncc2c(c1)[nH]cc2
• InChI: InChI=1S/C7H6N2/c1-4-9-7-2-3-8-5-6(1)7/h1-5,9H
• InChIKey: SRSKXJVMVSSSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-c]pyridine
• IUPAC Traditional name: 5-azaindole
• Synonyms: 5-Azaindole; 1H-Pyrrolo[3,2-c]pyridine; 1H-Pyrrolo[3,2-c]pyridine; 5-Azaindole 98%

Database IDs

• CAS Number: 271-34-1
• MDL Number: MFCD00955936
• PubChem SID: 162030148
• PubChem CID: 9220

CALCULATED PROPERTIES

• Acid pKa: 14.64754
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.12645334
• LogD (pH = 7.4): 0.1141689
• Log P: 0.85433537
• Molar Refractivity: 34.9876 cm^3
• Polarizability: 14.703899 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104.6-108.4°C; 107 - 109°C
• Hydrophobicity(logP): 1.175

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%