1H-pyrrolo[2,3-b]pyridin-5-ylmethanamine

• ChemBase ID: 63339
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(cnc2[nH]ccc2c1)CN
• Canonical SMILES: NCc1cc2cc[nH]c2nc1
• InChI: InChI=1S/C8H9N3/c9-4-6-3-7-1-2-10-8(7)11-5-6/h1-3,5H,4,9H2,(H,10,11)
• InChIKey: QIPKJJHSPMUFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-5-ylmethanamine
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-5-ylmethanamine
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-5-methanamine

Database IDs

• CAS Number: 267876-25-5
• MDL Number: MFCD09475794
• PubChem SID: 162029078
• PubChem CID: 12096224

CALCULATED PROPERTIES

• Acid pKa: 15.559347
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6112118
• LogD (pH = 7.4): -1.4891127
• Log P: 0.34756586
• Molar Refractivity: 43.4136 cm^3
• Polarizability: 17.359297 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%