1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine

• ChemBase ID: 289711
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: NCc1c2c([nH]cc2)ncc1
• Canonical SMILES: NCc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C8H9N3/c9-5-6-1-3-10-8-7(6)2-4-11-8/h1-4H,5,9H2,(H,10,11)
• InChIKey: KPNRVZRVBULYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
• Synonyms: (1H-Pyrrolo[2,3-b]pyridin-4-yl)methanamine

Database IDs

• CAS Number: 888498-07-5
• PubChem SID: 180675242
• PubChem CID: 11679841

CALCULATED PROPERTIES

• Acid pKa: 15.373719
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6526213
• LogD (pH = 7.4): -1.8213274
• Log P: 0.34756586
• Molar Refractivity: 43.4136 cm^3
• Polarizability: 17.360085 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%